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

C20H19N3O4S — CID 54733442

IUPACN-(4-acetamidophenyl)-4-hydroxy-2-oxo-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-b]pyridine-3-carboxamide
SMILESCC(=O)Nc1ccc(NC(=O)c2c(O)c3c4c(sc3[nH]c2=O)CCCC4)cc1
InChIInChI=1S/C20H19N3O4S/c1-10(24)21-11-6-8-12(9-7-11)22-18(26)16-17(25)15-13-4-2-3-5-14(13)28-20(15)23-19(16)27/h6-9H,2-5H2,1H3,(H,21,24)(H,22,26)(H2,23,25,27)
InChIKeyDUTYIRUUGWEJOZ-UHFFFAOYSA-N
MW397.46 g/mol
LogP3.38
Rot. Bonds3

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

N-(4-acetamidophenyl)-4-hydroxy-2-oxo-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-b]pyridine-3-carboxamide (PubChem CID 54733442) has the molecular formula C20H19N3O4S and a molecular weight of 397.46 g/mol. Its IUPAC name is N-(4-acetamidophenyl)-4-hydroxy-2-oxo-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-b]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(4-acetamidophenyl)-4-hydroxy-2-oxo-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-b]pyridine-3-carboxamide
PubChem CID54733442
Molecular FormulaC20H19N3O4S
Molecular Weight397.46 g/mol
Exact Mass397.11
IUPAC NameN-(4-acetamidophenyl)-4-hydroxy-2-oxo-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-b]pyridine-3-carboxamide
SMILESCC(=O)Nc1ccc(NC(=O)c2c(O)c3c4c(sc3[nH]c2=O)CCCC4)cc1
InChIInChI=1S/C20H19N3O4S/c1-10(24)21-11-6-8-12(9-7-11)22-18(26)16-17(25)15-13-4-2-3-5-14(13)28-20(15)23-19(16)27/h6-9H,2-5H2,1H3,(H,21,24)(H,22,26)(H2,23,25,27)
InChIKeyDUTYIRUUGWEJOZ-UHFFFAOYSA-N
XLogP3.38
TPSA111.29 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 53.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

4-hydroxy-2-oxo-N-(4-phenylmethoxyphenyl)-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-b]pyridine-3-carboxamide
CID 54733435
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
(7S)-4-hydroxy-7-methyl-2-oxo-N-(4-propan-2-ylphenyl)-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-b]pyridine-3-carboxamide
CID 95094958
(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
N-(3,5-dichlorophenyl)-4-hydroxy-7-methyl-2-oxo-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-b]pyridine-3-carboxamide
CID 54733460
4-hydroxy-N-(4-methoxyphenyl)-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 54706028
(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 4-acetamidobenzoate
CID 7534751
ethyl 2-[(4-hydroxy-2-oxo-1H-quinoline-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 54694673
methyl 4-[[2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate
CID 40781334
[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3892618
2-amino-N-(4-bromophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1007059

Frequently Asked Questions

What is the IUPAC name of N-(4-acetamidophenyl)-4-hydroxy-2-oxo-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-b]pyridine-3-carboxamide?
The IUPAC name of N-(4-acetamidophenyl)-4-hydroxy-2-oxo-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-b]pyridine-3-carboxamide (CID 54733442) is N-(4-acetamidophenyl)-4-hydroxy-2-oxo-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-b]pyridine-3-carboxamide.
What is the SMILES notation for N-(4-acetamidophenyl)-4-hydroxy-2-oxo-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-b]pyridine-3-carboxamide?
The canonical SMILES for N-(4-acetamidophenyl)-4-hydroxy-2-oxo-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-b]pyridine-3-carboxamide is CC(=O)Nc1ccc(NC(=O)c2c(O)c3c4c(sc3[nH]c2=O)CCCC4)cc1.
What is the InChIKey of N-(4-acetamidophenyl)-4-hydroxy-2-oxo-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-b]pyridine-3-carboxamide?
The InChIKey is DUTYIRUUGWEJOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O4S/c1-10(24)21-11-6-8-12(9-7-11)22-18(26)16-17(25)15-13-4-2-3-5-14(13)28-20(15)23-19(16)27/h6-9H,2-5H2,1H3,(H,21,24)(H,22,26)(H2,23,25,27).
What are the key properties of N-(4-acetamidophenyl)-4-hydroxy-2-oxo-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-b]pyridine-3-carboxamide?
N-(4-acetamidophenyl)-4-hydroxy-2-oxo-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-b]pyridine-3-carboxamide has a molecular weight of 397.46 g/mol, XLogP of 3.38, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetamidophenyl)-4-hydroxy-2-oxo-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-b]pyridine-3-carboxamide is sourced from PubChem (CID 54733442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).