4-hydroxy-2-oxo-N-(4-phenylmethoxyphenyl)-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-b]pyridine-3-carboxamide

C25H22N2O4S — CID 54733435

IUPAC4-hydroxy-2-oxo-N-(4-phenylmethoxyphenyl)-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-b]pyridine-3-carboxamide
SMILESO=C(Nc1ccc(OCc2ccccc2)cc1)c1c(O)c2c3c(sc2[nH]c1=O)CCCC3
InChIInChI=1S/C25H22N2O4S/c28-22-20-18-8-4-5-9-19(18)32-25(20)27-24(30)21(22)23(29)26-16-10-12-17(13-11-16)31-14-15-6-2-1-3-7-15/h1-3,6-7,10-13H,4-5,8-9,14H2,(H,26,29)(H2,27,28,30)
InChIKeyZGZIEPWBYOCIBT-UHFFFAOYSA-N
MW446.53 g/mol
LogP5.01
Rot. Bonds5

About 4-hydroxy-2-oxo-N-(4-phenylmethoxyphenyl)-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-b]pyridine-3-carboxamide

4-hydroxy-2-oxo-N-(4-phenylmethoxyphenyl)-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-b]pyridine-3-carboxamide (PubChem CID 54733435) has the molecular formula C25H22N2O4S and a molecular weight of 446.53 g/mol. Its IUPAC name is 4-hydroxy-2-oxo-N-(4-phenylmethoxyphenyl)-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-b]pyridine-3-carboxamide.

Molecular Properties

Compound Name4-hydroxy-2-oxo-N-(4-phenylmethoxyphenyl)-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-b]pyridine-3-carboxamide
PubChem CID54733435
Molecular FormulaC25H22N2O4S
Molecular Weight446.53 g/mol
Exact Mass446.13
IUPAC Name4-hydroxy-2-oxo-N-(4-phenylmethoxyphenyl)-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-b]pyridine-3-carboxamide
SMILESO=C(Nc1ccc(OCc2ccccc2)cc1)c1c(O)c2c3c(sc2[nH]c1=O)CCCC3
InChIInChI=1S/C25H22N2O4S/c28-22-20-18-8-4-5-9-19(18)32-25(20)27-24(30)21(22)23(29)26-16-10-12-17(13-11-16)31-14-15-6-2-1-3-7-15/h1-3,6-7,10-13H,4-5,8-9,14H2,(H,26,29)(H2,27,28,30)
InChIKeyZGZIEPWBYOCIBT-UHFFFAOYSA-N
XLogP5.01
TPSA91.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.53
LogP ≤ 55.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3,5-dimethoxyphenyl)-3-hydroxy-5-oxo-8-thia-6-azatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3-triene-4-carboxamide
CID 54733531
N-(5-chloro-2-methylphenyl)-3-hydroxy-5-oxo-8-thia-6-azatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3-triene-4-carboxamide
CID 54733524
(7R)-4-hydroxy-7-methyl-2-oxo-N-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-b]pyridine-3-carboxamide
CID 95094915
2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)-N-(4-phenylmethoxyphenyl)acetamide
CID 1434644
2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-N-(4-phenylmethoxyphenyl)acetamide
CID 40949384
2-[[3-(4-ethoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(4-phenylmethoxyphenyl)acetamide
CID 3487178
N-[4-(phenoxymethyl)phenyl]benzamide
CID 141092226
methyl 2-[[2-(4-phenylmethoxyphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1002758
4-hydroxy-N-(4-methoxyphenyl)-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 54706028
5-oxo-N-(4-phenylmethoxyphenyl)-1,4-dihydro-1,2,4-triazole-3-carboxamide
CID 136832138
2-[[2-[[5-(phenoxymethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126390582
5-methyl-7-oxo-N-(4-phenylmethoxyphenyl)-6H-[1,2]thiazolo[4,3-d]pyrimidine-3-carboxamide
CID 135495824

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-oxo-N-(4-phenylmethoxyphenyl)-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-b]pyridine-3-carboxamide?
The IUPAC name of 4-hydroxy-2-oxo-N-(4-phenylmethoxyphenyl)-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-b]pyridine-3-carboxamide (CID 54733435) is 4-hydroxy-2-oxo-N-(4-phenylmethoxyphenyl)-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-b]pyridine-3-carboxamide.
What is the SMILES notation for 4-hydroxy-2-oxo-N-(4-phenylmethoxyphenyl)-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-b]pyridine-3-carboxamide?
The canonical SMILES for 4-hydroxy-2-oxo-N-(4-phenylmethoxyphenyl)-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-b]pyridine-3-carboxamide is O=C(Nc1ccc(OCc2ccccc2)cc1)c1c(O)c2c3c(sc2[nH]c1=O)CCCC3.
What is the InChIKey of 4-hydroxy-2-oxo-N-(4-phenylmethoxyphenyl)-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-b]pyridine-3-carboxamide?
The InChIKey is ZGZIEPWBYOCIBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O4S/c28-22-20-18-8-4-5-9-19(18)32-25(20)27-24(30)21(22)23(29)26-16-10-12-17(13-11-16)31-14-15-6-2-1-3-7-15/h1-3,6-7,10-13H,4-5,8-9,14H2,(H,26,29)(H2,27,28,30).
What are the key properties of 4-hydroxy-2-oxo-N-(4-phenylmethoxyphenyl)-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-b]pyridine-3-carboxamide?
4-hydroxy-2-oxo-N-(4-phenylmethoxyphenyl)-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-b]pyridine-3-carboxamide has a molecular weight of 446.53 g/mol, XLogP of 5.01, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-oxo-N-(4-phenylmethoxyphenyl)-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-b]pyridine-3-carboxamide is sourced from PubChem (CID 54733435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).