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

C16H11F2N3O4S2 — CID 54728841

IUPAC2-[2-(3,4-difluoroanilino)-2-oxoethyl]sulfanyl-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide
SMILESNC(=O)c1c(SCC(=O)Nc2ccc(F)c(F)c2)sc2c(O)cc(=O)[nH]c12
InChIInChI=1S/C16H11F2N3O4S2/c17-7-2-1-6(3-8(7)18)20-11(24)5-26-16-12(15(19)25)13-14(27-16)9(22)4-10(23)21-13/h1-4H,5H2,(H2,19,25)(H,20,24)(H2,21,22,23)
InChIKeyKAKTTWBREPXWKE-UHFFFAOYSA-N
MW411.41 g/mol
LogP2.40
Rot. Bonds5

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

2-[2-(3,4-difluoroanilino)-2-oxoethyl]sulfanyl-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide (PubChem CID 54728841) has the molecular formula C16H11F2N3O4S2 and a molecular weight of 411.41 g/mol. Its IUPAC name is 2-[2-(3,4-difluoroanilino)-2-oxoethyl]sulfanyl-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[2-(3,4-difluoroanilino)-2-oxoethyl]sulfanyl-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide
PubChem CID54728841
Molecular FormulaC16H11F2N3O4S2
Molecular Weight411.41 g/mol
Exact Mass411.02
IUPAC Name2-[2-(3,4-difluoroanilino)-2-oxoethyl]sulfanyl-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide
SMILESNC(=O)c1c(SCC(=O)Nc2ccc(F)c(F)c2)sc2c(O)cc(=O)[nH]c12
InChIInChI=1S/C16H11F2N3O4S2/c17-7-2-1-6(3-8(7)18)20-11(24)5-26-16-12(15(19)25)13-14(27-16)9(22)4-10(23)21-13/h1-4H,5H2,(H2,19,25)(H,20,24)(H2,21,22,23)
InChIKeyKAKTTWBREPXWKE-UHFFFAOYSA-N
XLogP2.40
TPSA125.28 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.41
LogP ≤ 52.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

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Related Compounds

7-hydroxy-2-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide
CID 54728874
7-hydroxy-5-oxo-2-(2-phenylethylsulfanyl)-4H-thieno[3,2-b]pyridine-3-carboxamide
CID 54728864
7-hydroxy-5-oxo-2-prop-2-enylsulfanyl-4H-thieno[3,2-b]pyridine-3-carboxamide
CID 54737210
benzyl 2-[(3-carbamoyl-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]acetate
CID 54726258
7-hydroxy-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide
CID 54737154
2-[(7-cyano-2,4-dioxo-1H-thieno[3,2-d]pyrimidin-6-yl)sulfanyl]-N-(3,4-difluorophenyl)acetamide
CID 6499519
N-(4-tert-butylphenyl)-2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]acetamide
CID 54691635
2-[(2-chlorophenyl)methylsulfanyl]-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide
CID 54728872
N-(3-chloro-4-fluorophenyl)-2-[(7-hydroxy-5-oxo-4H-[1,3]thiazolo[4,5-b]pyridin-2-yl)sulfanyl]acetamide
CID 54737161
2-[(2-amino-1,3-thiazol-5-yl)sulfanyl]-N-(3,4-difluorophenyl)acetamide
CID 43250054
2-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]sulfanyl-N-cyclopropyl-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide
CID 56951955
2-(2-amino-5-methylphenyl)sulfanyl-N-(3,4-difluorophenyl)acetamide
CID 79128105

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-difluoroanilino)-2-oxoethyl]sulfanyl-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide?
The IUPAC name of 2-[2-(3,4-difluoroanilino)-2-oxoethyl]sulfanyl-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide (CID 54728841) is 2-[2-(3,4-difluoroanilino)-2-oxoethyl]sulfanyl-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide.
What is the SMILES notation for 2-[2-(3,4-difluoroanilino)-2-oxoethyl]sulfanyl-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide?
The canonical SMILES for 2-[2-(3,4-difluoroanilino)-2-oxoethyl]sulfanyl-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide is NC(=O)c1c(SCC(=O)Nc2ccc(F)c(F)c2)sc2c(O)cc(=O)[nH]c12.
What is the InChIKey of 2-[2-(3,4-difluoroanilino)-2-oxoethyl]sulfanyl-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide?
The InChIKey is KAKTTWBREPXWKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F2N3O4S2/c17-7-2-1-6(3-8(7)18)20-11(24)5-26-16-12(15(19)25)13-14(27-16)9(22)4-10(23)21-13/h1-4H,5H2,(H2,19,25)(H,20,24)(H2,21,22,23).
What are the key properties of 2-[2-(3,4-difluoroanilino)-2-oxoethyl]sulfanyl-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide?
2-[2-(3,4-difluoroanilino)-2-oxoethyl]sulfanyl-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide has a molecular weight of 411.41 g/mol, XLogP of 2.40, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-difluoroanilino)-2-oxoethyl]sulfanyl-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide is sourced from PubChem (CID 54728841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).