2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide

C16H12FN3O4S2 — CID 54734706

IUPAC2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide
SMILESNC(=O)c1c(SCC(=O)Nc2ccc(F)cc2)sc2c(O)cc(=O)[nH]c12
InChIInChI=1S/C16H12FN3O4S2/c17-7-1-3-8(4-2-7)19-11(23)6-25-16-12(15(18)24)13-14(26-16)9(21)5-10(22)20-13/h1-5H,6H2,(H2,18,24)(H,19,23)(H2,20,21,22)
InChIKeyUOZYGOTZMRFMMM-UHFFFAOYSA-N
MW393.42 g/mol
LogP2.26
Rot. Bonds5

About 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide

2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide (PubChem CID 54734706) has the molecular formula C16H12FN3O4S2 and a molecular weight of 393.42 g/mol. Its IUPAC name is 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide
PubChem CID54734706
Molecular FormulaC16H12FN3O4S2
Molecular Weight393.42 g/mol
Exact Mass393.03
IUPAC Name2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide
SMILESNC(=O)c1c(SCC(=O)Nc2ccc(F)cc2)sc2c(O)cc(=O)[nH]c12
InChIInChI=1S/C16H12FN3O4S2/c17-7-1-3-8(4-2-7)19-11(23)6-25-16-12(15(18)24)13-14(26-16)9(21)5-10(22)20-13/h1-5H,6H2,(H2,18,24)(H,19,23)(H2,20,21,22)
InChIKeyUOZYGOTZMRFMMM-UHFFFAOYSA-N
XLogP2.26
TPSA125.28 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 52.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide with MolForge

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Related Compounds

2-[(3-cyano-5-hydroxy-7-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]-N-(3-fluorophenyl)acetamide
CID 54691625
2-(3-Cyano-7-hydroxy-5-oxo-4,5-dihydro-thieno[3,2-b]pyridin-2-ylsulfanyl)-N-(2-fluoro-4-methyl-phenyl)-acetamide
CID 54691642
5,7-Dihydroxy-2-(methylsulfanyl)thieno[3,2-b]pyridine-3-carboxamide
CID 54728288
5,7-Dihydroxy-2-[(2-oxopropyl)sulfanyl]thieno[3,2-b]pyridine-3-carboxamide
CID 54728865
2-{[2-(4-Fluorophenyl)-2-oxoethyl]sulfanyl}-5,7-dihydroxythieno[3,2-b]pyridine-3-carboxamide
CID 54726259
N5-(3-fluorophenyl)-4-hydroxy-N2,N2,3-trimethyl-6-oxo-6,7-dihydrothieno[2,3-b]pyridine-2,5-dicarboxamide
CID 54727879
2-[(2,6-Difluorobenzyl)sulfanyl]-5,7-dihydroxythieno[3,2-b]pyridine-3-carboxamide
CID 54728866
N-(4-fluorophenyl)-7-hydroxy-5-oxo-4,5-dihydrothieno[3,2-b]pyridine-6-carboxamide
CID 54733538
N-(4-fluoro-2-methylphenyl)-7-hydroxy-4-methyl-5-oxo-4,5-dihydrothieno[3,2-b]pyridine-6-carboxamide
CID 54733562
3-(2,4-Difluoroanilino)-6-oxo-7-phenylthieno[2,3-b]pyridine-2-carboxylic acid
CID 66970946
4-[(4-Fluorobenzoyl)amino]-2-phenylthiophene-3-carboxylic acid
CID 67052188
3-(4-Fluoroanilino)-6-oxo-7-phenylthieno[2,3-b]pyridine-2-carboxylic acid
CID 68457817

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide?
The IUPAC name of 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide (CID 54734706) is 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide.
What is the SMILES notation for 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide?
The canonical SMILES for 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide is NC(=O)c1c(SCC(=O)Nc2ccc(F)cc2)sc2c(O)cc(=O)[nH]c12.
What is the InChIKey of 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide?
The InChIKey is UOZYGOTZMRFMMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FN3O4S2/c17-7-1-3-8(4-2-7)19-11(23)6-25-16-12(15(18)24)13-14(26-16)9(21)5-10(22)20-13/h1-5H,6H2,(H2,18,24)(H,19,23)(H2,20,21,22).
What are the key properties of 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide?
2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide has a molecular weight of 393.42 g/mol, XLogP of 2.26, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide is sourced from PubChem (CID 54734706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).