tris(2-[3-(furan-2-ylmethyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]-N-(4-methylphenyl)acetamide);2-[3-(furan-2-ylmethyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]-N-(5-methyl-2-pyridinyl)acetamide

C95H75N13O16S4 — CID 157055628

IUPACtris(2-[3-(furan-2-ylmethyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]-N-(4-methylphenyl)acetamide);2-[3-(furan-2-ylmethyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]-N-(5-methyl-2-pyridinyl)acetamide
SMILESCc1ccc(NC(=O)Cn2c(=O)n(Cc3ccco3)c(=O)c3sc4ccccc4c32)cc1.Cc1ccc(NC(=O)Cn2c(=O)n(Cc3ccco3)c(=O)c3sc4ccccc4c32)cc1.Cc1ccc(NC(=O)Cn2c(=O)n(Cc3ccco3)c(=O)c3sc4ccccc4c32)cc1.Cc1ccc(NC(=O)Cn2c(=O)n(Cc3ccco3)c(=O)c3sc4ccccc4c32)nc1
InChIInChI=1S/3C24H19N3O4S.C23H18N4O4S/c3*1-15-8-10-16(11-9-15)25-20(28)14-26-21-18-6-2-3-7-19(18)32-22(21)23(29)27(24(26)30)13-17-5-4-12-31-17;1-14-8-9-18(24-11-14)25-19(28)13-26-20-16-6-2-3-7-17(16)32-21(20)22(29)27(23(26)30)12-15-5-4-10-31-15/h3*2-12H,13-14H2,1H3,(H,25,28);2-11H,12-13H2,1H3,(H,24,25,28)
InChIKeyAASLHJLGJDRCNP-UHFFFAOYSA-N
MW1782.99 g/mol
LogP15.26
Rot. Bonds20

About tris(2-[3-(furan-2-ylmethyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]-N-(4-methylphenyl)acetamide);2-[3-(furan-2-ylmethyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]-N-(5-methyl-2-pyridinyl)acetamide

tris(2-[3-(furan-2-ylmethyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]-N-(4-methylphenyl)acetamide);2-[3-(furan-2-ylmethyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]-N-(5-methyl-2-pyridinyl)acetamide (PubChem CID 157055628) has the molecular formula C95H75N13O16S4 and a molecular weight of 1782.99 g/mol. Its IUPAC name is tris(2-[3-(furan-2-ylmethyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]-N-(4-methylphenyl)acetamide);2-[3-(furan-2-ylmethyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]-N-(5-methyl-2-pyridinyl)acetamide.

Molecular Properties

Compound Nametris(2-[3-(furan-2-ylmethyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]-N-(4-methylphenyl)acetamide);2-[3-(furan-2-ylmethyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]-N-(5-methyl-2-pyridinyl)acetamide
PubChem CID157055628
Molecular FormulaC95H75N13O16S4
Molecular Weight1782.99 g/mol
Exact Mass1781.43
IUPAC Nametris(2-[3-(furan-2-ylmethyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]-N-(4-methylphenyl)acetamide);2-[3-(furan-2-ylmethyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]-N-(5-methyl-2-pyridinyl)acetamide
SMILESCc1ccc(NC(=O)Cn2c(=O)n(Cc3ccco3)c(=O)c3sc4ccccc4c32)cc1.Cc1ccc(NC(=O)Cn2c(=O)n(Cc3ccco3)c(=O)c3sc4ccccc4c32)cc1.Cc1ccc(NC(=O)Cn2c(=O)n(Cc3ccco3)c(=O)c3sc4ccccc4c32)cc1.Cc1ccc(NC(=O)Cn2c(=O)n(Cc3ccco3)c(=O)c3sc4ccccc4c32)nc1
InChIInChI=1S/3C24H19N3O4S.C23H18N4O4S/c3*1-15-8-10-16(11-9-15)25-20(28)14-26-21-18-6-2-3-7-19(18)32-22(21)23(29)27(24(26)30)13-17-5-4-12-31-17;1-14-8-9-18(24-11-14)25-19(28)13-26-20-16-6-2-3-7-17(16)32-21(20)22(29)27(23(26)30)12-15-5-4-10-31-15/h3*2-12H,13-14H2,1H3,(H,25,28);2-11H,12-13H2,1H3,(H,24,25,28)
InChIKeyAASLHJLGJDRCNP-UHFFFAOYSA-N
XLogP15.26
TPSA357.85 Ų
H-Bond Donors4
H-Bond Acceptors29
Rotatable Bonds20
Heavy Atoms128
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001782.99
LogP ≤ 515.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1029

Analyze tris(2-[3-(furan-2-ylmethyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]-N-(4-methylphenyl)acetamide);2-[3-(furan-2-ylmethyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]-N-(5-methyl-2-pyridinyl)acetamide with MolForge

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Related Compounds

2-[3-(furan-2-ylmethyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]-N-(5-methoxy-2-pyridinyl)acetamide
CID 68231456
2-[3-(furan-2-ylmethyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]-N-(5-hydroxy-2-pyridinyl)acetamide
CID 68231494
2-[3-(furan-2-ylmethyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]-N-(5-methyl-2-pyridinyl)acetamide
CID 71263802
3-amino-6-ethoxy-N-[2-(4-piperidin-1-ylphenyl)ethyl]thieno[2,3-b]pyridine-2-carboxamide;3-amino-6-(ethylamino)-N-[2-(4-piperidin-1-ylphenyl)ethyl]thieno[2,3-b]pyridine-2-carboxamide;3-amino-6-methoxy-N-[2-(4-piperidin-1-ylphenyl)ethyl]thieno[2,3-b]pyridine-2-carboxamide;3-amino-6-(methylamino)-N-[2-(4-piperidin-1-ylphenyl)ethyl]thieno[2,3-b]pyridine-2-carboxamide;3-amino-N-[2-(4-piperidin-1-ylphenyl)ethyl]-6-(propan-2-ylamino)thieno[2,3-b]pyridine-2-carboxamide;3-amino-N-[2-(4-piperidin-1-ylphenyl)ethyl]-6-propan-2-yloxythieno[2,3-b]pyridine-2-carboxamide
CID 157222938
N'-[4-[[4-[(Z)-(3,5-dioxothiolan-2-ylidene)methyl]pyrimidin-2-yl]methyl]cyclohexyl]furan-2-carboximidamide;methane;(5Z)-5-[[2-[[4-[2-(2-methoxyethoxy)ethylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[(6-thiophen-3-yl-2-pyridinyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione
CID 157607922
3-(aminomethyl)-7-(2-methyl-1,3-thiazol-5-yl)-6-quinolin-6-yl-1H-1,8-naphthyridin-2-one;3-(aminomethyl)-7-(5-methylthiophen-2-yl)-6-quinolin-6-yl-1H-1,8-naphthyridin-2-one;7-(5-methylfuran-2-yl)-3-(4-methylpiperazin-1-yl)-6-quinolin-6-yl-1H-1,8-naphthyridin-2-one;7-(5-methylfuran-2-yl)-3-morpholin-4-yl-6-quinolin-6-yl-1H-1,8-naphthyridin-2-one;3-(4-methylpiperazin-1-yl)-7-(2-methyl-1,3-thiazol-5-yl)-6-quinolin-6-yl-1H-1,8-naphthyridin-2-one;3-(4-methylpiperazin-1-yl)-7-(5-methylthiophen-2-yl)-6-quinolin-6-yl-1H-1,8-naphthyridin-2-one
CID 157643122
1-[(4-Methylfuran-2-yl)methyl]piperazine;1-[(3-methylfuran-2-yl)methyl]pyrrolidine;1-[(4-methylfuran-2-yl)methyl]pyrrolidine;1-methyl-4-(5-methyl-2-pyridinyl)piperazine;1-(4-methylphenyl)piperidine;5-methyl-2-pyrrolidin-1-ylpyridine;4-[(3-methylthiophen-2-yl)methyl]morpholine
CID 157859371
1-[3-[6-(3-aminopyrrolidin-1-yl)-3-pyridinyl]-4-methylphenyl]-3-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]urea;5-[5-[[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]carbamoylamino]-2-methylphenyl]-N-ethylpyridine-2-carboxamide;1-[5-tert-butyl-2-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-3-yl]-3-[3-(6-methoxy-3-pyridinyl)-4-methylphenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]urea;1-[5-tert-butyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-(6-propan-2-yloxy-3-pyridinyl)phenyl]urea
CID 158113059
N-benzyl-2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfonylamino]-2-phenyl-N-propan-2-ylacetamide;N-(furan-2-ylmethyl)-2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfonylamino]-2-phenyl-N-(1-thiophen-2-ylethyl)acetamide;N-(furan-2-ylmethyl)-2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfonylamino]-2-phenyl-N-(thiophen-2-ylmethyl)acetamide;methane;N-methyl-2-[(2-oxo-1H-quinolin-6-yl)sulfonylamino]-2-phenyl-N-(2-pyridin-3-ylethyl)acetamide;N-[2-[4-(4-methylphenyl)piperazin-1-yl]-2-oxo-1-phenylethyl]-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide;2-oxo-N-(2-oxo-1,4-diphenylbutyl)-3,4-dihydro-1H-quinoline-6-sulfonamide;2-oxo-N-[2-oxo-1-phenyl-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-3,4-dihydro-1H-quinoline-6-sulfonamide
CID 158136004
N-(3,3-dimethylbut-1-en-2-yl)-N-methylpyridin-2-amine;2,2-dimethyl-N-(1-phenylcyclopropyl)propanamide;2,2-dimethyl-N-(1-phenylethyl)propanamide;2,2-dimethyl-N-[(1R)-1-phenylethyl]propanamide;2,2-dimethyl-N-[(1S)-1-phenylethyl]propanamide;2,2-dimethyl-N-phenylpropanamide;2,2-dimethyl-N-(1-pyridin-3-ylcyclopropyl)propanamide;2,2-dimethyl-N-(pyridin-3-ylmethyl)propanamide;2,2-dimethyl-N-(1-pyridin-2-ylpropyl)propanamide;2,2-dimethyl-N-(1H-pyrrol-2-ylmethyl)propanamide;2,2-dimethyl-N-(2-thiophen-2-ylethyl)propanamide;3,3-dimethyl-N-(thiophen-2-ylmethyl)but-1-en-2-amine;2,2-dimethyl-N-(thiophen-2-ylmethyl)propanamide;N-[(2-fluorophenyl)methyl]-2,2-dimethylpropanamide;N-(furan-2-ylmethyl)-2,2-dimethylpropanamide
CID 158212678
3-[2-(diethylamino)ethyl]-7-(5-methylfuran-2-yl)-6-quinolin-6-yl-1H-1,8-naphthyridin-2-one;7-(5-methylfuran-2-yl)-3-[2-(4-methylpiperazin-1-yl)ethyl]-6-quinolin-6-yl-1H-1,8-naphthyridin-2-one;3-[2-(4-methylpiperazin-1-yl)ethyl]-7-(2-methyl-1,3-thiazol-5-yl)-6-quinolin-6-yl-1H-1,8-naphthyridin-2-one;3-[2-(4-methylpiperazin-1-yl)ethyl]-7-(5-methylthiophen-2-yl)-6-quinolin-6-yl-1H-1,8-naphthyridin-2-one;7-(2-methyl-1,3-thiazol-5-yl)-3-morpholin-4-yl-6-quinolin-6-yl-1H-1,8-naphthyridin-2-one;7-(5-methylthiophen-2-yl)-3-morpholin-4-yl-6-quinolin-6-yl-1H-1,8-naphthyridin-2-one
CID 158786266
4-Amino-2-(4-aminophenyl)thieno[3,2-c]pyridine-7-carboxamide;4-amino-2-[4-(1-cyanoethyl)phenyl]thieno[3,2-c]pyridine-7-carboxamide;4-amino-2-[4-(cyanomethoxy)phenyl]thieno[3,2-c]pyridine-7-carboxamide;4-amino-2-[4-(dimethylamino)phenyl]thieno[3,2-c]pyridine-7-carboxamide;4-amino-2-(4-ethylphenyl)thieno[3,2-c]pyridine-7-carboxamide;4-amino-3-methyl-2-phenylthieno[3,2-c]pyridine-7-carboxamide
CID 158795466

Frequently Asked Questions

What is the IUPAC name of tris(2-[3-(furan-2-ylmethyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]-N-(4-methylphenyl)acetamide);2-[3-(furan-2-ylmethyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]-N-(5-methyl-2-pyridinyl)acetamide?
The IUPAC name of tris(2-[3-(furan-2-ylmethyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]-N-(4-methylphenyl)acetamide);2-[3-(furan-2-ylmethyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]-N-(5-methyl-2-pyridinyl)acetamide (CID 157055628) is tris(2-[3-(furan-2-ylmethyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]-N-(4-methylphenyl)acetamide);2-[3-(furan-2-ylmethyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]-N-(5-methyl-2-pyridinyl)acetamide.
What is the SMILES notation for tris(2-[3-(furan-2-ylmethyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]-N-(4-methylphenyl)acetamide);2-[3-(furan-2-ylmethyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]-N-(5-methyl-2-pyridinyl)acetamide?
The canonical SMILES for tris(2-[3-(furan-2-ylmethyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]-N-(4-methylphenyl)acetamide);2-[3-(furan-2-ylmethyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]-N-(5-methyl-2-pyridinyl)acetamide is Cc1ccc(NC(=O)Cn2c(=O)n(Cc3ccco3)c(=O)c3sc4ccccc4c32)cc1.Cc1ccc(NC(=O)Cn2c(=O)n(Cc3ccco3)c(=O)c3sc4ccccc4c32)cc1.Cc1ccc(NC(=O)Cn2c(=O)n(Cc3ccco3)c(=O)c3sc4ccccc4c32)cc1.Cc1ccc(NC(=O)Cn2c(=O)n(Cc3ccco3)c(=O)c3sc4ccccc4c32)nc1.
What is the InChIKey of tris(2-[3-(furan-2-ylmethyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]-N-(4-methylphenyl)acetamide);2-[3-(furan-2-ylmethyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]-N-(5-methyl-2-pyridinyl)acetamide?
The InChIKey is AASLHJLGJDRCNP-UHFFFAOYSA-N. The full InChI is InChI=1S/3C24H19N3O4S.C23H18N4O4S/c3*1-15-8-10-16(11-9-15)25-20(28)14-26-21-18-6-2-3-7-19(18)32-22(21)23(29)27(24(26)30)13-17-5-4-12-31-17;1-14-8-9-18(24-11-14)25-19(28)13-26-20-16-6-2-3-7-17(16)32-21(20)22(29)27(23(26)30)12-15-5-4-10-31-15/h3*2-12H,13-14H2,1H3,(H,25,28);2-11H,12-13H2,1H3,(H,24,25,28).
What are the key properties of tris(2-[3-(furan-2-ylmethyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]-N-(4-methylphenyl)acetamide);2-[3-(furan-2-ylmethyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]-N-(5-methyl-2-pyridinyl)acetamide?
tris(2-[3-(furan-2-ylmethyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]-N-(4-methylphenyl)acetamide);2-[3-(furan-2-ylmethyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]-N-(5-methyl-2-pyridinyl)acetamide has a molecular weight of 1782.99 g/mol, XLogP of 15.26, 20 rotatable bonds, 4 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2-[3-(furan-2-ylmethyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]-N-(4-methylphenyl)acetamide);2-[3-(furan-2-ylmethyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]-N-(5-methyl-2-pyridinyl)acetamide is sourced from PubChem (CID 157055628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).