diethoxymethoxyethane;methane;methyl 6-[(2-amino-3-cyclohexylpropanoyl)amino]pyridine-3-carboxylate;methyl 6-[[2-[(3-amino-4-methylsulfonylthiophene-2-carbonyl)amino]-3-cyclohexylpropanoyl]amino]pyridine-3-carboxylate;methyl 3-amino-4-methylsulfonylthiophene-2-carboxylate;methyl 6-[[3-cyclohexyl-2-(7-methylsulfonyl-4-oxothieno[3,2-d]pyrimidin-3-yl)propanoyl]amino]pyridine-3-carboxylate

C77H110N12O22S6 — CID 157091025

IUPACdiethoxymethoxyethane;methane;methyl 6-[(2-amino-3-cyclohexylpropanoyl)amino]pyridine-3-carboxylate;methyl 6-[[2-[(3-amino-4-methylsulfonylthiophene-2-carbonyl)amino]-3-cyclohexylpropanoyl]amino]pyridine-3-carboxylate;methyl 3-amino-4-methylsulfonylthiophene-2-carboxylate;methyl 6-[[3-cyclohexyl-2-(7-methylsulfonyl-4-oxothieno[3,2-d]pyrimidin-3-yl)propanoyl]amino]pyridine-3-carboxylate
SMILESC.C.CCOC(OCC)OCC.COC(=O)c1ccc(NC(=O)C(CC2CCCCC2)NC(=O)c2scc(S(C)(=O)=O)c2N)nc1.COC(=O)c1ccc(NC(=O)C(CC2CCCCC2)n2cnc3c(S(C)(=O)=O)csc3c2=O)nc1.COC(=O)c1ccc(NC(=O)C(N)CC2CCCCC2)nc1.COC(=O)c1scc(S(C)(=O)=O)c1N
InChIInChI=1S/C23H26N4O6S2.C22H28N4O6S2.C16H23N3O3.C7H9NO4S2.C7H16O3.2CH4/c1-33-23(30)15-8-9-18(24-11-15)26-21(28)16(10-14-6-4-3-5-7-14)27-13-25-19-17(35(2,31)32)12-34-20(19)22(27)29;1-32-22(29)14-8-9-17(24-11-14)26-20(27)15(10-13-6-4-3-5-7-13)25-21(28)19-18(23)16(12-33-19)34(2,30)31;1-22-16(21)12-7-8-14(18-10-12)19-15(20)13(17)9-11-5-3-2-4-6-11;1-12-7(9)6-5(8)4(3-13-6)14(2,10)11;1-4-8-7(9-5-2)10-6-3;;/h8-9,11-14,16H,3-7,10H2,1-2H3,(H,24,26,28);8-9,11-13,15H,3-7,10,23H2,1-2H3,(H,25,28)(H,24,26,27);7-8,10-11,13H,2-6,9,17H2,1H3,(H,18,19,20);3H,8H2,1-2H3;7H,4-6H2,1-3H3;2*1H4
InChIKeyAEQXFLLFOPKUAY-UHFFFAOYSA-N
MW1748.19 g/mol
LogP11.09
Rot. Bonds28

About diethoxymethoxyethane;methane;methyl 6-[(2-amino-3-cyclohexylpropanoyl)amino]pyridine-3-carboxylate;methyl 6-[[2-[(3-amino-4-methylsulfonylthiophene-2-carbonyl)amino]-3-cyclohexylpropanoyl]amino]pyridine-3-carboxylate;methyl 3-amino-4-methylsulfonylthiophene-2-carboxylate;methyl 6-[[3-cyclohexyl-2-(7-methylsulfonyl-4-oxothieno[3,2-d]pyrimidin-3-yl)propanoyl]amino]pyridine-3-carboxylate

diethoxymethoxyethane;methane;methyl 6-[(2-amino-3-cyclohexylpropanoyl)amino]pyridine-3-carboxylate;methyl 6-[[2-[(3-amino-4-methylsulfonylthiophene-2-carbonyl)amino]-3-cyclohexylpropanoyl]amino]pyridine-3-carboxylate;methyl 3-amino-4-methylsulfonylthiophene-2-carboxylate;methyl 6-[[3-cyclohexyl-2-(7-methylsulfonyl-4-oxothieno[3,2-d]pyrimidin-3-yl)propanoyl]amino]pyridine-3-carboxylate (PubChem CID 157091025) has the molecular formula C77H110N12O22S6 and a molecular weight of 1748.19 g/mol. Its IUPAC name is diethoxymethoxyethane;methane;methyl 6-[(2-amino-3-cyclohexylpropanoyl)amino]pyridine-3-carboxylate;methyl 6-[[2-[(3-amino-4-methylsulfonylthiophene-2-carbonyl)amino]-3-cyclohexylpropanoyl]amino]pyridine-3-carboxylate;methyl 3-amino-4-methylsulfonylthiophene-2-carboxylate;methyl 6-[[3-cyclohexyl-2-(7-methylsulfonyl-4-oxothieno[3,2-d]pyrimidin-3-yl)propanoyl]amino]pyridine-3-carboxylate.

Molecular Properties

Compound Namediethoxymethoxyethane;methane;methyl 6-[(2-amino-3-cyclohexylpropanoyl)amino]pyridine-3-carboxylate;methyl 6-[[2-[(3-amino-4-methylsulfonylthiophene-2-carbonyl)amino]-3-cyclohexylpropanoyl]amino]pyridine-3-carboxylate;methyl 3-amino-4-methylsulfonylthiophene-2-carboxylate;methyl 6-[[3-cyclohexyl-2-(7-methylsulfonyl-4-oxothieno[3,2-d]pyrimidin-3-yl)propanoyl]amino]pyridine-3-carboxylate
PubChem CID157091025
Molecular FormulaC77H110N12O22S6
Molecular Weight1748.19 g/mol
Exact Mass1746.62
IUPAC Namediethoxymethoxyethane;methane;methyl 6-[(2-amino-3-cyclohexylpropanoyl)amino]pyridine-3-carboxylate;methyl 6-[[2-[(3-amino-4-methylsulfonylthiophene-2-carbonyl)amino]-3-cyclohexylpropanoyl]amino]pyridine-3-carboxylate;methyl 3-amino-4-methylsulfonylthiophene-2-carboxylate;methyl 6-[[3-cyclohexyl-2-(7-methylsulfonyl-4-oxothieno[3,2-d]pyrimidin-3-yl)propanoyl]amino]pyridine-3-carboxylate
SMILESC.C.CCOC(OCC)OCC.COC(=O)c1ccc(NC(=O)C(CC2CCCCC2)NC(=O)c2scc(S(C)(=O)=O)c2N)nc1.COC(=O)c1ccc(NC(=O)C(CC2CCCCC2)n2cnc3c(S(C)(=O)=O)csc3c2=O)nc1.COC(=O)c1ccc(NC(=O)C(N)CC2CCCCC2)nc1.COC(=O)c1scc(S(C)(=O)=O)c1N
InChIInChI=1S/C23H26N4O6S2.C22H28N4O6S2.C16H23N3O3.C7H9NO4S2.C7H16O3.2CH4/c1-33-23(30)15-8-9-18(24-11-15)26-21(28)16(10-14-6-4-3-5-7-14)27-13-25-19-17(35(2,31)32)12-34-20(19)22(27)29;1-32-22(29)14-8-9-17(24-11-14)26-20(27)15(10-13-6-4-3-5-7-13)25-21(28)19-18(23)16(12-33-19)34(2,30)31;1-22-16(21)12-7-8-14(18-10-12)19-15(20)13(17)9-11-5-3-2-4-6-11;1-12-7(9)6-5(8)4(3-13-6)14(2,10)11;1-4-8-7(9-5-2)10-6-3;;/h8-9,11-14,16H,3-7,10H2,1-2H3,(H,24,26,28);8-9,11-13,15H,3-7,10,23H2,1-2H3,(H,25,28)(H,24,26,27);7-8,10-11,13H,2-6,9,17H2,1H3,(H,18,19,20);3H,8H2,1-2H3;7H,4-6H2,1-3H3;2*1H4
InChIKeyAEQXFLLFOPKUAY-UHFFFAOYSA-N
XLogP11.09
TPSA503.33 Ų
H-Bond Donors7
H-Bond Acceptors33
Rotatable Bonds28
Heavy Atoms117
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001748.19
LogP ≤ 511.09
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze diethoxymethoxyethane;methane;methyl 6-[(2-amino-3-cyclohexylpropanoyl)amino]pyridine-3-carboxylate;methyl 6-[[2-[(3-amino-4-methylsulfonylthiophene-2-carbonyl)amino]-3-cyclohexylpropanoyl]amino]pyridine-3-carboxylate;methyl 3-amino-4-methylsulfonylthiophene-2-carboxylate;methyl 6-[[3-cyclohexyl-2-(7-methylsulfonyl-4-oxothieno[3,2-d]pyrimidin-3-yl)propanoyl]amino]pyridine-3-carboxylate with MolForge

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Related Compounds

Methyl 6-[[3-cyclohexyl-2-(4-oxo-7-propan-2-ylsulfonylthieno[3,2-d]pyrimidin-3-yl)propanoyl]amino]pyridine-3-carboxylate
CID 58967377
Methyl 6-[[2-[(3-amino-4-propan-2-ylsulfonylthiophene-2-carbonyl)amino]-3-cyclohexylpropanoyl]amino]pyridine-3-carboxylate
CID 58967447
Methyl 6-[[2-[(3-amino-4-methylsulfonylthiophene-2-carbonyl)amino]-3-cyclohexylpropanoyl]amino]pyridine-3-carboxylate
CID 58967478
Methyl 6-[[3-cyclohexyl-2-(7-methylsulfonyl-4-oxothieno[3,2-d]pyrimidin-3-yl)propanoyl]amino]pyridine-3-carboxylate
CID 58967484
6-[[3-Cyclohexyl-2-(4-oxo-7-propan-2-ylsulfonylthieno[3,2-d]pyrimidin-3-yl)propanoyl]amino]pyridine-3-carboxylic acid
CID 67486294
methyl 6-[[3-cyclohexyl-2-[(4Z)-4-ethylidene-7-propan-2-ylsulfonylthieno[3,2-d]pyrimidin-3-yl]propanoyl]amino]pyridine-3-carboxylate
CID 67766139
Methyl 6-[[3-cyclohexyl-2-(7-methylsulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl)propanoyl]amino]pyridine-3-carboxylate
CID 143537647
Methyl 6-[[2-[(3-amino-4-propan-2-ylsulfanylthiophene-2-carbonyl)amino]-3-cyclohexylpropanoyl]amino]pyridine-3-carboxylate
CID 143537656
Ethane;methyl 6-[[3-cyclohexyl-2-(4-oxo-7-propan-2-ylsulfanylthieno[3,2-d]pyrimidin-3-yl)propanoyl]amino]pyridine-3-carboxylate
CID 143537682
Diethoxymethoxyethane;methyl 6-(3-amino-4-cyclohexyl-2-oxobutyl)pyridine-3-carboxylate;methyl 6-[3-[(3-amino-4-propan-2-ylsulfonylthiophene-2-carbonyl)amino]-4-cyclohexyl-2-oxobutyl]pyridine-3-carboxylate;methyl 3-amino-4-propan-2-ylsulfonylthiophene-2-carboxylate;methyl 6-[4-cyclohexyl-2-oxo-3-(4-oxo-7-propan-2-ylsulfonylthieno[3,2-d]pyrimidin-3-yl)butyl]pyridine-3-carboxylate
CID 158362844
3-Cyclohexyl-2-(7-cyclopentylsulfonyl-4-oxoquinazolin-3-yl)propanoic acid;methane;methyl 6-aminopyridine-3-carboxylate;methyl 6-[[3-cyclohexyl-2-(7-cyclopentylsulfonyl-4-oxoquinazolin-3-yl)propanoyl]amino]pyridine-3-carboxylate
CID 158813293
Diethoxymethoxyethane;methane;methyl 6-[(2-amino-3-cyclohexylpropanoyl)amino]pyridine-3-carboxylate;methyl 6-[[2-[(3-amino-4-propan-2-ylsulfonylthiophene-2-carbonyl)amino]-3-cyclohexylpropanoyl]amino]pyridine-3-carboxylate;methyl 3-amino-4-propan-2-ylsulfonylthiophene-2-carboxylate;methyl 6-[[3-cyclohexyl-2-(4-oxo-7-propan-2-ylsulfonylthieno[3,2-d]pyrimidin-3-yl)propanoyl]amino]pyridine-3-carboxylate
CID 159124749

Frequently Asked Questions

What is the IUPAC name of diethoxymethoxyethane;methane;methyl 6-[(2-amino-3-cyclohexylpropanoyl)amino]pyridine-3-carboxylate;methyl 6-[[2-[(3-amino-4-methylsulfonylthiophene-2-carbonyl)amino]-3-cyclohexylpropanoyl]amino]pyridine-3-carboxylate;methyl 3-amino-4-methylsulfonylthiophene-2-carboxylate;methyl 6-[[3-cyclohexyl-2-(7-methylsulfonyl-4-oxothieno[3,2-d]pyrimidin-3-yl)propanoyl]amino]pyridine-3-carboxylate?
The IUPAC name of diethoxymethoxyethane;methane;methyl 6-[(2-amino-3-cyclohexylpropanoyl)amino]pyridine-3-carboxylate;methyl 6-[[2-[(3-amino-4-methylsulfonylthiophene-2-carbonyl)amino]-3-cyclohexylpropanoyl]amino]pyridine-3-carboxylate;methyl 3-amino-4-methylsulfonylthiophene-2-carboxylate;methyl 6-[[3-cyclohexyl-2-(7-methylsulfonyl-4-oxothieno[3,2-d]pyrimidin-3-yl)propanoyl]amino]pyridine-3-carboxylate (CID 157091025) is diethoxymethoxyethane;methane;methyl 6-[(2-amino-3-cyclohexylpropanoyl)amino]pyridine-3-carboxylate;methyl 6-[[2-[(3-amino-4-methylsulfonylthiophene-2-carbonyl)amino]-3-cyclohexylpropanoyl]amino]pyridine-3-carboxylate;methyl 3-amino-4-methylsulfonylthiophene-2-carboxylate;methyl 6-[[3-cyclohexyl-2-(7-methylsulfonyl-4-oxothieno[3,2-d]pyrimidin-3-yl)propanoyl]amino]pyridine-3-carboxylate.
What is the SMILES notation for diethoxymethoxyethane;methane;methyl 6-[(2-amino-3-cyclohexylpropanoyl)amino]pyridine-3-carboxylate;methyl 6-[[2-[(3-amino-4-methylsulfonylthiophene-2-carbonyl)amino]-3-cyclohexylpropanoyl]amino]pyridine-3-carboxylate;methyl 3-amino-4-methylsulfonylthiophene-2-carboxylate;methyl 6-[[3-cyclohexyl-2-(7-methylsulfonyl-4-oxothieno[3,2-d]pyrimidin-3-yl)propanoyl]amino]pyridine-3-carboxylate?
The canonical SMILES for diethoxymethoxyethane;methane;methyl 6-[(2-amino-3-cyclohexylpropanoyl)amino]pyridine-3-carboxylate;methyl 6-[[2-[(3-amino-4-methylsulfonylthiophene-2-carbonyl)amino]-3-cyclohexylpropanoyl]amino]pyridine-3-carboxylate;methyl 3-amino-4-methylsulfonylthiophene-2-carboxylate;methyl 6-[[3-cyclohexyl-2-(7-methylsulfonyl-4-oxothieno[3,2-d]pyrimidin-3-yl)propanoyl]amino]pyridine-3-carboxylate is C.C.CCOC(OCC)OCC.COC(=O)c1ccc(NC(=O)C(CC2CCCCC2)NC(=O)c2scc(S(C)(=O)=O)c2N)nc1.COC(=O)c1ccc(NC(=O)C(CC2CCCCC2)n2cnc3c(S(C)(=O)=O)csc3c2=O)nc1.COC(=O)c1ccc(NC(=O)C(N)CC2CCCCC2)nc1.COC(=O)c1scc(S(C)(=O)=O)c1N.
What is the InChIKey of diethoxymethoxyethane;methane;methyl 6-[(2-amino-3-cyclohexylpropanoyl)amino]pyridine-3-carboxylate;methyl 6-[[2-[(3-amino-4-methylsulfonylthiophene-2-carbonyl)amino]-3-cyclohexylpropanoyl]amino]pyridine-3-carboxylate;methyl 3-amino-4-methylsulfonylthiophene-2-carboxylate;methyl 6-[[3-cyclohexyl-2-(7-methylsulfonyl-4-oxothieno[3,2-d]pyrimidin-3-yl)propanoyl]amino]pyridine-3-carboxylate?
The InChIKey is AEQXFLLFOPKUAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O6S2.C22H28N4O6S2.C16H23N3O3.C7H9NO4S2.C7H16O3.2CH4/c1-33-23(30)15-8-9-18(24-11-15)26-21(28)16(10-14-6-4-3-5-7-14)27-13-25-19-17(35(2,31)32)12-34-20(19)22(27)29;1-32-22(29)14-8-9-17(24-11-14)26-20(27)15(10-13-6-4-3-5-7-13)25-21(28)19-18(23)16(12-33-19)34(2,30)31;1-22-16(21)12-7-8-14(18-10-12)19-15(20)13(17)9-11-5-3-2-4-6-11;1-12-7(9)6-5(8)4(3-13-6)14(2,10)11;1-4-8-7(9-5-2)10-6-3;;/h8-9,11-14,16H,3-7,10H2,1-2H3,(H,24,26,28);8-9,11-13,15H,3-7,10,23H2,1-2H3,(H,25,28)(H,24,26,27);7-8,10-11,13H,2-6,9,17H2,1H3,(H,18,19,20);3H,8H2,1-2H3;7H,4-6H2,1-3H3;2*1H4.
What are the key properties of diethoxymethoxyethane;methane;methyl 6-[(2-amino-3-cyclohexylpropanoyl)amino]pyridine-3-carboxylate;methyl 6-[[2-[(3-amino-4-methylsulfonylthiophene-2-carbonyl)amino]-3-cyclohexylpropanoyl]amino]pyridine-3-carboxylate;methyl 3-amino-4-methylsulfonylthiophene-2-carboxylate;methyl 6-[[3-cyclohexyl-2-(7-methylsulfonyl-4-oxothieno[3,2-d]pyrimidin-3-yl)propanoyl]amino]pyridine-3-carboxylate?
diethoxymethoxyethane;methane;methyl 6-[(2-amino-3-cyclohexylpropanoyl)amino]pyridine-3-carboxylate;methyl 6-[[2-[(3-amino-4-methylsulfonylthiophene-2-carbonyl)amino]-3-cyclohexylpropanoyl]amino]pyridine-3-carboxylate;methyl 3-amino-4-methylsulfonylthiophene-2-carboxylate;methyl 6-[[3-cyclohexyl-2-(7-methylsulfonyl-4-oxothieno[3,2-d]pyrimidin-3-yl)propanoyl]amino]pyridine-3-carboxylate has a molecular weight of 1748.19 g/mol, XLogP of 11.09, 28 rotatable bonds, 7 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for diethoxymethoxyethane;methane;methyl 6-[(2-amino-3-cyclohexylpropanoyl)amino]pyridine-3-carboxylate;methyl 6-[[2-[(3-amino-4-methylsulfonylthiophene-2-carbonyl)amino]-3-cyclohexylpropanoyl]amino]pyridine-3-carboxylate;methyl 3-amino-4-methylsulfonylthiophene-2-carboxylate;methyl 6-[[3-cyclohexyl-2-(7-methylsulfonyl-4-oxothieno[3,2-d]pyrimidin-3-yl)propanoyl]amino]pyridine-3-carboxylate is sourced from PubChem (CID 157091025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).