ethyl (6,6,8-trimethyl-5H-naphthalen-2-yl) carbonate;(3E)-3-[(E)-3-(4-hydroxy-6-oxo-2-sulfanylidene-3H-pyridin-5-yl)prop-2-enylidene]-6-sulfanylidenepiperidine-2,4-dione;N-[2-(3H-indol-2-yl)ethyl]benzamide;(E)-1-(1H-indol-2-yl)-N-[(E)-1H-indol-2-ylmethylideneamino]methanimine;6-methyl-N-[(E)-(6-methyl-2-pyridinyl)methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine;4-(5-methyl-3-nitropyrazol-1-yl)-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]butanamide;5-[(3-phenoxyphenyl)methylsulfanyl]-1H-1,2,4-triazole;1-pyrazolo[1,5-a]pyrimidin-3-yl-2-[3-(trifluoromethyl)phenyl]ethanone;(1R,2S,3S,4S)-3-[2-(1,3,4-thiadiazol-2-yl)acetyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C142H132F3N29O16S4 — CID 172986464

IUPACethyl (6,6,8-trimethyl-5H-naphthalen-2-yl) carbonate;(3E)-3-[(E)-3-(4-hydroxy-6-oxo-2-sulfanylidene-3H-pyridin-5-yl)prop-2-enylidene]-6-sulfanylidenepiperidine-2,4-dione;N-[2-(3H-indol-2-yl)ethyl]benzamide;(E)-1-(1H-indol-2-yl)-N-[(E)-1H-indol-2-ylmethylideneamino]methanimine;6-methyl-N-[(E)-(6-methyl-2-pyridinyl)methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine;4-(5-methyl-3-nitropyrazol-1-yl)-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]butanamide;5-[(3-phenoxyphenyl)methylsulfanyl]-1H-1,2,4-triazole;1-pyrazolo[1,5-a]pyrimidin-3-yl-2-[3-(trifluoromethyl)phenyl]ethanone;(1R,2S,3S,4S)-3-[2-(1,3,4-thiadiazol-2-yl)acetyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESC(=N/N=C/c1cc2ccccc2[nH]1)\c1cc2ccccc2[nH]1.CCOC(=O)Oc1ccc2c(c1)C(C)=CC(C)(C)C2.Cc1cccc(/C=N/Nc2nnc3c(n2)[nH]c2c(C)cccc23)n1.Cc1ccccc1Cn1cc(NC(=O)CCCn2nc([N+](=O)[O-])cc2C)cn1.O=C(Cc1cccc(C(F)(F)F)c1)c1cnn2cccnc12.O=C(Cc1nncs1)[C@@H]1[C@@H](C(=O)O)[C@H]2C=C[C@@H]1C2.O=C(NCCC1=Nc2ccccc2C1)c1ccccc1.O=C1NC(=S)CC(O)=C1/C=C/C=C1\C(=O)CC(=S)NC1=O.c1ccc(Oc2cccc(CSc3ncn[nH]3)c2)cc1
InChIInChI=1S/C19H22N6O3.C18H14N4.C17H15N7.C17H16N2O.C16H20O3.C15H10F3N3O.C15H13N3OS.C13H10N2O4S2.C12H12N2O3S/c1-14-6-3-4-7-16(14)12-23-13-17(11-20-23)21-19(26)8-5-9-24-15(2)10-18(22-24)25(27)28;1-3-7-17-13(5-1)9-15(21-17)11-19-20-12-16-10-14-6-2-4-8-18(14)22-16;1-10-5-3-8-13-14(10)20-16-15(13)22-24-17(21-16)23-18-9-12-7-4-6-11(2)19-12;20-17(13-6-2-1-3-7-13)18-11-10-15-12-14-8-4-5-9-16(14)19-15;1-5-18-15(17)19-13-7-6-12-10-16(3,4)9-11(2)14(12)8-13;16-15(17,18)11-4-1-3-10(7-11)8-13(22)12-9-20-21-6-2-5-19-14(12)21;1-2-6-13(7-3-1)19-14-8-4-5-12(9-14)10-20-15-16-11-17-18-15;16-8-4-10(20)14-12(18)6(8)2-1-3-7-9(17)5-11(21)15-13(7)19;15-8(4-9-14-13-5-18-9)10-6-1-2-7(3-6)11(10)12(16)17/h3-4,6-7,10-11,13H,5,8-9,12H2,1-2H3,(H,21,26);1-12,21-22H;3-9H,1-2H3,(H2,20,21,23,24);1-9H,10-12H2,(H,18,20);6-9H,5,10H2,1-4H3;1-7,9H,8H2;1-9,11H,10H2,(H,16,17,18);1-3,16H,4-5H2,(H,14,18,20)(H,15,19,21);1-2,5-7,10-11H,3-4H2,(H,16,17)/b;19-11+,20-12+;18-9+;;;;;2-1+,7-3+;/t;;;;;;;;6-,7+,10-,11+/m........1/s1
InChIKeyQNIWLPVQMGRJCA-BNMRHOPLSA-N
MW2686.07 g/mol
LogP26.26
Rot. Bonds34

About ethyl (6,6,8-trimethyl-5H-naphthalen-2-yl) carbonate;(3E)-3-[(E)-3-(4-hydroxy-6-oxo-2-sulfanylidene-3H-pyridin-5-yl)prop-2-enylidene]-6-sulfanylidenepiperidine-2,4-dione;N-[2-(3H-indol-2-yl)ethyl]benzamide;(E)-1-(1H-indol-2-yl)-N-[(E)-1H-indol-2-ylmethylideneamino]methanimine;6-methyl-N-[(E)-(6-methyl-2-pyridinyl)methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine;4-(5-methyl-3-nitropyrazol-1-yl)-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]butanamide;5-[(3-phenoxyphenyl)methylsulfanyl]-1H-1,2,4-triazole;1-pyrazolo[1,5-a]pyrimidin-3-yl-2-[3-(trifluoromethyl)phenyl]ethanone;(1R,2S,3S,4S)-3-[2-(1,3,4-thiadiazol-2-yl)acetyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

ethyl (6,6,8-trimethyl-5H-naphthalen-2-yl) carbonate;(3E)-3-[(E)-3-(4-hydroxy-6-oxo-2-sulfanylidene-3H-pyridin-5-yl)prop-2-enylidene]-6-sulfanylidenepiperidine-2,4-dione;N-[2-(3H-indol-2-yl)ethyl]benzamide;(E)-1-(1H-indol-2-yl)-N-[(E)-1H-indol-2-ylmethylideneamino]methanimine;6-methyl-N-[(E)-(6-methyl-2-pyridinyl)methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine;4-(5-methyl-3-nitropyrazol-1-yl)-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]butanamide;5-[(3-phenoxyphenyl)methylsulfanyl]-1H-1,2,4-triazole;1-pyrazolo[1,5-a]pyrimidin-3-yl-2-[3-(trifluoromethyl)phenyl]ethanone;(1R,2S,3S,4S)-3-[2-(1,3,4-thiadiazol-2-yl)acetyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 172986464) has the molecular formula C142H132F3N29O16S4 and a molecular weight of 2686.07 g/mol. Its IUPAC name is ethyl (6,6,8-trimethyl-5H-naphthalen-2-yl) carbonate;(3E)-3-[(E)-3-(4-hydroxy-6-oxo-2-sulfanylidene-3H-pyridin-5-yl)prop-2-enylidene]-6-sulfanylidenepiperidine-2,4-dione;N-[2-(3H-indol-2-yl)ethyl]benzamide;(E)-1-(1H-indol-2-yl)-N-[(E)-1H-indol-2-ylmethylideneamino]methanimine;6-methyl-N-[(E)-(6-methyl-2-pyridinyl)methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine;4-(5-methyl-3-nitropyrazol-1-yl)-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]butanamide;5-[(3-phenoxyphenyl)methylsulfanyl]-1H-1,2,4-triazole;1-pyrazolo[1,5-a]pyrimidin-3-yl-2-[3-(trifluoromethyl)phenyl]ethanone;(1R,2S,3S,4S)-3-[2-(1,3,4-thiadiazol-2-yl)acetyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Nameethyl (6,6,8-trimethyl-5H-naphthalen-2-yl) carbonate;(3E)-3-[(E)-3-(4-hydroxy-6-oxo-2-sulfanylidene-3H-pyridin-5-yl)prop-2-enylidene]-6-sulfanylidenepiperidine-2,4-dione;N-[2-(3H-indol-2-yl)ethyl]benzamide;(E)-1-(1H-indol-2-yl)-N-[(E)-1H-indol-2-ylmethylideneamino]methanimine;6-methyl-N-[(E)-(6-methyl-2-pyridinyl)methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine;4-(5-methyl-3-nitropyrazol-1-yl)-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]butanamide;5-[(3-phenoxyphenyl)methylsulfanyl]-1H-1,2,4-triazole;1-pyrazolo[1,5-a]pyrimidin-3-yl-2-[3-(trifluoromethyl)phenyl]ethanone;(1R,2S,3S,4S)-3-[2-(1,3,4-thiadiazol-2-yl)acetyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID172986464
Molecular FormulaC142H132F3N29O16S4
Molecular Weight2686.07 g/mol
Exact Mass2683.92
IUPAC Nameethyl (6,6,8-trimethyl-5H-naphthalen-2-yl) carbonate;(3E)-3-[(E)-3-(4-hydroxy-6-oxo-2-sulfanylidene-3H-pyridin-5-yl)prop-2-enylidene]-6-sulfanylidenepiperidine-2,4-dione;N-[2-(3H-indol-2-yl)ethyl]benzamide;(E)-1-(1H-indol-2-yl)-N-[(E)-1H-indol-2-ylmethylideneamino]methanimine;6-methyl-N-[(E)-(6-methyl-2-pyridinyl)methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine;4-(5-methyl-3-nitropyrazol-1-yl)-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]butanamide;5-[(3-phenoxyphenyl)methylsulfanyl]-1H-1,2,4-triazole;1-pyrazolo[1,5-a]pyrimidin-3-yl-2-[3-(trifluoromethyl)phenyl]ethanone;(1R,2S,3S,4S)-3-[2-(1,3,4-thiadiazol-2-yl)acetyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESC(=N/N=C/c1cc2ccccc2[nH]1)\c1cc2ccccc2[nH]1.CCOC(=O)Oc1ccc2c(c1)C(C)=CC(C)(C)C2.Cc1cccc(/C=N/Nc2nnc3c(n2)[nH]c2c(C)cccc23)n1.Cc1ccccc1Cn1cc(NC(=O)CCCn2nc([N+](=O)[O-])cc2C)cn1.O=C(Cc1cccc(C(F)(F)F)c1)c1cnn2cccnc12.O=C(Cc1nncs1)[C@@H]1[C@@H](C(=O)O)[C@H]2C=C[C@@H]1C2.O=C(NCCC1=Nc2ccccc2C1)c1ccccc1.O=C1NC(=S)CC(O)=C1/C=C/C=C1\C(=O)CC(=S)NC1=O.c1ccc(Oc2cccc(CSc3ncn[nH]3)c2)cc1
InChIInChI=1S/C19H22N6O3.C18H14N4.C17H15N7.C17H16N2O.C16H20O3.C15H10F3N3O.C15H13N3OS.C13H10N2O4S2.C12H12N2O3S/c1-14-6-3-4-7-16(14)12-23-13-17(11-20-23)21-19(26)8-5-9-24-15(2)10-18(22-24)25(27)28;1-3-7-17-13(5-1)9-15(21-17)11-19-20-12-16-10-14-6-2-4-8-18(14)22-16;1-10-5-3-8-13-14(10)20-16-15(13)22-24-17(21-16)23-18-9-12-7-4-6-11(2)19-12;20-17(13-6-2-1-3-7-13)18-11-10-15-12-14-8-4-5-9-16(14)19-15;1-5-18-15(17)19-13-7-6-12-10-16(3,4)9-11(2)14(12)8-13;16-15(17,18)11-4-1-3-10(7-11)8-13(22)12-9-20-21-6-2-5-19-14(12)21;1-2-6-13(7-3-1)19-14-8-4-5-12(9-14)10-20-15-16-11-17-18-15;16-8-4-10(20)14-12(18)6(8)2-1-3-7-9(17)5-11(21)15-13(7)19;15-8(4-9-14-13-5-18-9)10-6-1-2-7(3-6)11(10)12(16)17/h3-4,6-7,10-11,13H,5,8-9,12H2,1-2H3,(H,21,26);1-12,21-22H;3-9H,1-2H3,(H2,20,21,23,24);1-9H,10-12H2,(H,18,20);6-9H,5,10H2,1-4H3;1-7,9H,8H2;1-9,11H,10H2,(H,16,17,18);1-3,16H,4-5H2,(H,14,18,20)(H,15,19,21);1-2,5-7,10-11H,3-4H2,(H,16,17)/b;19-11+,20-12+;18-9+;;;;;2-1+,7-3+;/t;;;;;;;;6-,7+,10-,11+/m........1/s1
InChIKeyQNIWLPVQMGRJCA-BNMRHOPLSA-N
XLogP26.26
TPSA606.62 Ų
H-Bond Donors11
H-Bond Acceptors39
Rotatable Bonds34
Heavy Atoms194
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002686.07
LogP ≤ 526.26
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1039

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Analyze ethyl (6,6,8-trimethyl-5H-naphthalen-2-yl) carbonate;(3E)-3-[(E)-3-(4-hydroxy-6-oxo-2-sulfanylidene-3H-pyridin-5-yl)prop-2-enylidene]-6-sulfanylidenepiperidine-2,4-dione;N-[2-(3H-indol-2-yl)ethyl]benzamide;(E)-1-(1H-indol-2-yl)-N-[(E)-1H-indol-2-ylmethylideneamino]methanimine;6-methyl-N-[(E)-(6-methyl-2-pyridinyl)methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine;4-(5-methyl-3-nitropyrazol-1-yl)-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]butanamide;5-[(3-phenoxyphenyl)methylsulfanyl]-1H-1,2,4-triazole;1-pyrazolo[1,5-a]pyrimidin-3-yl-2-[3-(trifluoromethyl)phenyl]ethanone;(1R,2S,3S,4S)-3-[2-(1,3,4-thiadiazol-2-yl)acetyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (6,6,8-trimethyl-5H-naphthalen-2-yl) carbonate;(3E)-3-[(E)-3-(4-hydroxy-6-oxo-2-sulfanylidene-3H-pyridin-5-yl)prop-2-enylidene]-6-sulfanylidenepiperidine-2,4-dione;N-[2-(3H-indol-2-yl)ethyl]benzamide;(E)-1-(1H-indol-2-yl)-N-[(E)-1H-indol-2-ylmethylideneamino]methanimine;6-methyl-N-[(E)-(6-methyl-2-pyridinyl)methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine;4-(5-methyl-3-nitropyrazol-1-yl)-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]butanamide;5-[(3-phenoxyphenyl)methylsulfanyl]-1H-1,2,4-triazole;1-pyrazolo[1,5-a]pyrimidin-3-yl-2-[3-(trifluoromethyl)phenyl]ethanone;(1R,2S,3S,4S)-3-[2-(1,3,4-thiadiazol-2-yl)acetyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of ethyl (6,6,8-trimethyl-5H-naphthalen-2-yl) carbonate;(3E)-3-[(E)-3-(4-hydroxy-6-oxo-2-sulfanylidene-3H-pyridin-5-yl)prop-2-enylidene]-6-sulfanylidenepiperidine-2,4-dione;N-[2-(3H-indol-2-yl)ethyl]benzamide;(E)-1-(1H-indol-2-yl)-N-[(E)-1H-indol-2-ylmethylideneamino]methanimine;6-methyl-N-[(E)-(6-methyl-2-pyridinyl)methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine;4-(5-methyl-3-nitropyrazol-1-yl)-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]butanamide;5-[(3-phenoxyphenyl)methylsulfanyl]-1H-1,2,4-triazole;1-pyrazolo[1,5-a]pyrimidin-3-yl-2-[3-(trifluoromethyl)phenyl]ethanone;(1R,2S,3S,4S)-3-[2-(1,3,4-thiadiazol-2-yl)acetyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 172986464) is ethyl (6,6,8-trimethyl-5H-naphthalen-2-yl) carbonate;(3E)-3-[(E)-3-(4-hydroxy-6-oxo-2-sulfanylidene-3H-pyridin-5-yl)prop-2-enylidene]-6-sulfanylidenepiperidine-2,4-dione;N-[2-(3H-indol-2-yl)ethyl]benzamide;(E)-1-(1H-indol-2-yl)-N-[(E)-1H-indol-2-ylmethylideneamino]methanimine;6-methyl-N-[(E)-(6-methyl-2-pyridinyl)methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine;4-(5-methyl-3-nitropyrazol-1-yl)-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]butanamide;5-[(3-phenoxyphenyl)methylsulfanyl]-1H-1,2,4-triazole;1-pyrazolo[1,5-a]pyrimidin-3-yl-2-[3-(trifluoromethyl)phenyl]ethanone;(1R,2S,3S,4S)-3-[2-(1,3,4-thiadiazol-2-yl)acetyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for ethyl (6,6,8-trimethyl-5H-naphthalen-2-yl) carbonate;(3E)-3-[(E)-3-(4-hydroxy-6-oxo-2-sulfanylidene-3H-pyridin-5-yl)prop-2-enylidene]-6-sulfanylidenepiperidine-2,4-dione;N-[2-(3H-indol-2-yl)ethyl]benzamide;(E)-1-(1H-indol-2-yl)-N-[(E)-1H-indol-2-ylmethylideneamino]methanimine;6-methyl-N-[(E)-(6-methyl-2-pyridinyl)methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine;4-(5-methyl-3-nitropyrazol-1-yl)-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]butanamide;5-[(3-phenoxyphenyl)methylsulfanyl]-1H-1,2,4-triazole;1-pyrazolo[1,5-a]pyrimidin-3-yl-2-[3-(trifluoromethyl)phenyl]ethanone;(1R,2S,3S,4S)-3-[2-(1,3,4-thiadiazol-2-yl)acetyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for ethyl (6,6,8-trimethyl-5H-naphthalen-2-yl) carbonate;(3E)-3-[(E)-3-(4-hydroxy-6-oxo-2-sulfanylidene-3H-pyridin-5-yl)prop-2-enylidene]-6-sulfanylidenepiperidine-2,4-dione;N-[2-(3H-indol-2-yl)ethyl]benzamide;(E)-1-(1H-indol-2-yl)-N-[(E)-1H-indol-2-ylmethylideneamino]methanimine;6-methyl-N-[(E)-(6-methyl-2-pyridinyl)methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine;4-(5-methyl-3-nitropyrazol-1-yl)-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]butanamide;5-[(3-phenoxyphenyl)methylsulfanyl]-1H-1,2,4-triazole;1-pyrazolo[1,5-a]pyrimidin-3-yl-2-[3-(trifluoromethyl)phenyl]ethanone;(1R,2S,3S,4S)-3-[2-(1,3,4-thiadiazol-2-yl)acetyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is C(=N/N=C/c1cc2ccccc2[nH]1)\c1cc2ccccc2[nH]1.CCOC(=O)Oc1ccc2c(c1)C(C)=CC(C)(C)C2.Cc1cccc(/C=N/Nc2nnc3c(n2)[nH]c2c(C)cccc23)n1.Cc1ccccc1Cn1cc(NC(=O)CCCn2nc([N+](=O)[O-])cc2C)cn1.O=C(Cc1cccc(C(F)(F)F)c1)c1cnn2cccnc12.O=C(Cc1nncs1)[C@@H]1[C@@H](C(=O)O)[C@H]2C=C[C@@H]1C2.O=C(NCCC1=Nc2ccccc2C1)c1ccccc1.O=C1NC(=S)CC(O)=C1/C=C/C=C1\C(=O)CC(=S)NC1=O.c1ccc(Oc2cccc(CSc3ncn[nH]3)c2)cc1.
What is the InChIKey of ethyl (6,6,8-trimethyl-5H-naphthalen-2-yl) carbonate;(3E)-3-[(E)-3-(4-hydroxy-6-oxo-2-sulfanylidene-3H-pyridin-5-yl)prop-2-enylidene]-6-sulfanylidenepiperidine-2,4-dione;N-[2-(3H-indol-2-yl)ethyl]benzamide;(E)-1-(1H-indol-2-yl)-N-[(E)-1H-indol-2-ylmethylideneamino]methanimine;6-methyl-N-[(E)-(6-methyl-2-pyridinyl)methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine;4-(5-methyl-3-nitropyrazol-1-yl)-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]butanamide;5-[(3-phenoxyphenyl)methylsulfanyl]-1H-1,2,4-triazole;1-pyrazolo[1,5-a]pyrimidin-3-yl-2-[3-(trifluoromethyl)phenyl]ethanone;(1R,2S,3S,4S)-3-[2-(1,3,4-thiadiazol-2-yl)acetyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is QNIWLPVQMGRJCA-BNMRHOPLSA-N. The full InChI is InChI=1S/C19H22N6O3.C18H14N4.C17H15N7.C17H16N2O.C16H20O3.C15H10F3N3O.C15H13N3OS.C13H10N2O4S2.C12H12N2O3S/c1-14-6-3-4-7-16(14)12-23-13-17(11-20-23)21-19(26)8-5-9-24-15(2)10-18(22-24)25(27)28;1-3-7-17-13(5-1)9-15(21-17)11-19-20-12-16-10-14-6-2-4-8-18(14)22-16;1-10-5-3-8-13-14(10)20-16-15(13)22-24-17(21-16)23-18-9-12-7-4-6-11(2)19-12;20-17(13-6-2-1-3-7-13)18-11-10-15-12-14-8-4-5-9-16(14)19-15;1-5-18-15(17)19-13-7-6-12-10-16(3,4)9-11(2)14(12)8-13;16-15(17,18)11-4-1-3-10(7-11)8-13(22)12-9-20-21-6-2-5-19-14(12)21;1-2-6-13(7-3-1)19-14-8-4-5-12(9-14)10-20-15-16-11-17-18-15;16-8-4-10(20)14-12(18)6(8)2-1-3-7-9(17)5-11(21)15-13(7)19;15-8(4-9-14-13-5-18-9)10-6-1-2-7(3-6)11(10)12(16)17/h3-4,6-7,10-11,13H,5,8-9,12H2,1-2H3,(H,21,26);1-12,21-22H;3-9H,1-2H3,(H2,20,21,23,24);1-9H,10-12H2,(H,18,20);6-9H,5,10H2,1-4H3;1-7,9H,8H2;1-9,11H,10H2,(H,16,17,18);1-3,16H,4-5H2,(H,14,18,20)(H,15,19,21);1-2,5-7,10-11H,3-4H2,(H,16,17)/b;19-11+,20-12+;18-9+;;;;;2-1+,7-3+;/t;;;;;;;;6-,7+,10-,11+/m........1/s1.
What are the key properties of ethyl (6,6,8-trimethyl-5H-naphthalen-2-yl) carbonate;(3E)-3-[(E)-3-(4-hydroxy-6-oxo-2-sulfanylidene-3H-pyridin-5-yl)prop-2-enylidene]-6-sulfanylidenepiperidine-2,4-dione;N-[2-(3H-indol-2-yl)ethyl]benzamide;(E)-1-(1H-indol-2-yl)-N-[(E)-1H-indol-2-ylmethylideneamino]methanimine;6-methyl-N-[(E)-(6-methyl-2-pyridinyl)methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine;4-(5-methyl-3-nitropyrazol-1-yl)-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]butanamide;5-[(3-phenoxyphenyl)methylsulfanyl]-1H-1,2,4-triazole;1-pyrazolo[1,5-a]pyrimidin-3-yl-2-[3-(trifluoromethyl)phenyl]ethanone;(1R,2S,3S,4S)-3-[2-(1,3,4-thiadiazol-2-yl)acetyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
ethyl (6,6,8-trimethyl-5H-naphthalen-2-yl) carbonate;(3E)-3-[(E)-3-(4-hydroxy-6-oxo-2-sulfanylidene-3H-pyridin-5-yl)prop-2-enylidene]-6-sulfanylidenepiperidine-2,4-dione;N-[2-(3H-indol-2-yl)ethyl]benzamide;(E)-1-(1H-indol-2-yl)-N-[(E)-1H-indol-2-ylmethylideneamino]methanimine;6-methyl-N-[(E)-(6-methyl-2-pyridinyl)methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine;4-(5-methyl-3-nitropyrazol-1-yl)-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]butanamide;5-[(3-phenoxyphenyl)methylsulfanyl]-1H-1,2,4-triazole;1-pyrazolo[1,5-a]pyrimidin-3-yl-2-[3-(trifluoromethyl)phenyl]ethanone;(1R,2S,3S,4S)-3-[2-(1,3,4-thiadiazol-2-yl)acetyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 2686.07 g/mol, XLogP of 26.26, 34 rotatable bonds, 11 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6,6,8-trimethyl-5H-naphthalen-2-yl) carbonate;(3E)-3-[(E)-3-(4-hydroxy-6-oxo-2-sulfanylidene-3H-pyridin-5-yl)prop-2-enylidene]-6-sulfanylidenepiperidine-2,4-dione;N-[2-(3H-indol-2-yl)ethyl]benzamide;(E)-1-(1H-indol-2-yl)-N-[(E)-1H-indol-2-ylmethylideneamino]methanimine;6-methyl-N-[(E)-(6-methyl-2-pyridinyl)methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine;4-(5-methyl-3-nitropyrazol-1-yl)-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]butanamide;5-[(3-phenoxyphenyl)methylsulfanyl]-1H-1,2,4-triazole;1-pyrazolo[1,5-a]pyrimidin-3-yl-2-[3-(trifluoromethyl)phenyl]ethanone;(1R,2S,3S,4S)-3-[2-(1,3,4-thiadiazol-2-yl)acetyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 172986464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).