2-acetyl-N-(4-butylphenyl)-4-hydroxy-3-methyl-6-oxo-7H-thieno[2,3-b]pyridine-5-carboxamide

C21H22N2O4S — CID 54733512

IUPAC2-acetyl-N-(4-butylphenyl)-4-hydroxy-3-methyl-6-oxo-7H-thieno[2,3-b]pyridine-5-carboxamide
SMILESCCCCc1ccc(NC(=O)c2c(O)c3c(C)c(C(C)=O)sc3[nH]c2=O)cc1
InChIInChI=1S/C21H22N2O4S/c1-4-5-6-13-7-9-14(10-8-13)22-19(26)16-17(25)15-11(2)18(12(3)24)28-21(15)23-20(16)27/h7-10H,4-6H2,1-3H3,(H,22,26)(H2,23,25,27)
InChIKeyFPLBGGKHHHRZBU-UHFFFAOYSA-N
MW398.48 g/mol
LogP4.40
Rot. Bonds6

About 2-acetyl-N-(4-butylphenyl)-4-hydroxy-3-methyl-6-oxo-7H-thieno[2,3-b]pyridine-5-carboxamide

2-acetyl-N-(4-butylphenyl)-4-hydroxy-3-methyl-6-oxo-7H-thieno[2,3-b]pyridine-5-carboxamide (PubChem CID 54733512) has the molecular formula C21H22N2O4S and a molecular weight of 398.48 g/mol. Its IUPAC name is 2-acetyl-N-(4-butylphenyl)-4-hydroxy-3-methyl-6-oxo-7H-thieno[2,3-b]pyridine-5-carboxamide.

Molecular Properties

Compound Name2-acetyl-N-(4-butylphenyl)-4-hydroxy-3-methyl-6-oxo-7H-thieno[2,3-b]pyridine-5-carboxamide
PubChem CID54733512
Molecular FormulaC21H22N2O4S
Molecular Weight398.48 g/mol
Exact Mass398.13
IUPAC Name2-acetyl-N-(4-butylphenyl)-4-hydroxy-3-methyl-6-oxo-7H-thieno[2,3-b]pyridine-5-carboxamide
SMILESCCCCc1ccc(NC(=O)c2c(O)c3c(C)c(C(C)=O)sc3[nH]c2=O)cc1
InChIInChI=1S/C21H22N2O4S/c1-4-5-6-13-7-9-14(10-8-13)22-19(26)16-17(25)15-11(2)18(12(3)24)28-21(15)23-20(16)27/h7-10H,4-6H2,1-3H3,(H,22,26)(H2,23,25,27)
InChIKeyFPLBGGKHHHRZBU-UHFFFAOYSA-N
XLogP4.40
TPSA99.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-N-(2,4-dichlorophenyl)-4-hydroxy-2-N,2-N,3-trimethyl-6-oxo-7H-thieno[2,3-b]pyridine-2,5-dicarboxamide
CID 54727878
N-(4-butylphenyl)-4-hydroxy-3-methylbenzamide
CID 107676610
N,N'-bis(4-butylphenyl)oxamide
CID 3438016
N-(4-butylphenyl)-5-methyl-4-oxo-3-(pyridin-4-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 46300164
N-(4-butylphenyl)-4-ethylthiadiazole-5-carboxamide
CID 24513704
N-(4-butylphenyl)-2-(methanesulfonamido)-4-methyl-1,3-thiazole-5-carboxamide
CID 100773344
N-(4-butylphenyl)-1,4,5,6-tetrahydropyrimidine-2-carboxamide
CID 91902026
N,4-bis(4-methylphenyl)-2-oxo-6-(4-pentylphenyl)-5-[(E)-prop-1-enyl]-1H-pyridine-3-carboxamide
CID 129064652
N-(4-butylphenyl)-1,3-thiazole-2-carboxamide
CID 110486206
4-amino-N-(4-butylphenyl)-5-methyl-1H-pyrazole-3-carboxamide
CID 62081041
N-(4-butylphenyl)-3-chloro-1-benzothiophene-2-carboxamide
CID 4083903
2,4,5-trimethyl-N-(4-propylphenyl)furan-3-carboxamide
CID 18098041

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-N-(4-butylphenyl)-4-hydroxy-3-methyl-6-oxo-7H-thieno[2,3-b]pyridine-5-carboxamide?
The IUPAC name of 2-acetyl-N-(4-butylphenyl)-4-hydroxy-3-methyl-6-oxo-7H-thieno[2,3-b]pyridine-5-carboxamide (CID 54733512) is 2-acetyl-N-(4-butylphenyl)-4-hydroxy-3-methyl-6-oxo-7H-thieno[2,3-b]pyridine-5-carboxamide.
What is the SMILES notation for 2-acetyl-N-(4-butylphenyl)-4-hydroxy-3-methyl-6-oxo-7H-thieno[2,3-b]pyridine-5-carboxamide?
The canonical SMILES for 2-acetyl-N-(4-butylphenyl)-4-hydroxy-3-methyl-6-oxo-7H-thieno[2,3-b]pyridine-5-carboxamide is CCCCc1ccc(NC(=O)c2c(O)c3c(C)c(C(C)=O)sc3[nH]c2=O)cc1.
What is the InChIKey of 2-acetyl-N-(4-butylphenyl)-4-hydroxy-3-methyl-6-oxo-7H-thieno[2,3-b]pyridine-5-carboxamide?
The InChIKey is FPLBGGKHHHRZBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4S/c1-4-5-6-13-7-9-14(10-8-13)22-19(26)16-17(25)15-11(2)18(12(3)24)28-21(15)23-20(16)27/h7-10H,4-6H2,1-3H3,(H,22,26)(H2,23,25,27).
What are the key properties of 2-acetyl-N-(4-butylphenyl)-4-hydroxy-3-methyl-6-oxo-7H-thieno[2,3-b]pyridine-5-carboxamide?
2-acetyl-N-(4-butylphenyl)-4-hydroxy-3-methyl-6-oxo-7H-thieno[2,3-b]pyridine-5-carboxamide has a molecular weight of 398.48 g/mol, XLogP of 4.40, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-N-(4-butylphenyl)-4-hydroxy-3-methyl-6-oxo-7H-thieno[2,3-b]pyridine-5-carboxamide is sourced from PubChem (CID 54733512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).