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

C16H11FN2O4S2 — CID 54726259

IUPAC2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide
SMILESNC(=O)c1c(SCC(=O)c2ccc(F)cc2)sc2c(O)cc(=O)[nH]c12
InChIInChI=1S/C16H11FN2O4S2/c17-8-3-1-7(2-4-8)10(21)6-24-16-12(15(18)23)13-14(25-16)9(20)5-11(22)19-13/h1-5H,6H2,(H2,18,23)(H2,19,20,22)
InChIKeyOIVVTCWFYZGSRZ-UHFFFAOYSA-N
MW378.41 g/mol
LogP2.51
Rot. Bonds5

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

2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide (PubChem CID 54726259) has the molecular formula C16H11FN2O4S2 and a molecular weight of 378.41 g/mol. Its IUPAC name is 2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide
PubChem CID54726259
Molecular FormulaC16H11FN2O4S2
Molecular Weight378.41 g/mol
Exact Mass378.01
IUPAC Name2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide
SMILESNC(=O)c1c(SCC(=O)c2ccc(F)cc2)sc2c(O)cc(=O)[nH]c12
InChIInChI=1S/C16H11FN2O4S2/c17-8-3-1-7(2-4-8)10(21)6-24-16-12(15(18)23)13-14(25-16)9(20)5-11(22)19-13/h1-5H,6H2,(H2,18,23)(H2,19,20,22)
InChIKeyOIVVTCWFYZGSRZ-UHFFFAOYSA-N
XLogP2.51
TPSA113.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide?
The IUPAC name of 2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide (CID 54726259) is 2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide.
What is the SMILES notation for 2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide?
The canonical SMILES for 2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide is NC(=O)c1c(SCC(=O)c2ccc(F)cc2)sc2c(O)cc(=O)[nH]c12.
What is the InChIKey of 2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide?
The InChIKey is OIVVTCWFYZGSRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11FN2O4S2/c17-8-3-1-7(2-4-8)10(21)6-24-16-12(15(18)23)13-14(25-16)9(20)5-11(22)19-13/h1-5H,6H2,(H2,18,23)(H2,19,20,22).
What are the key properties of 2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide?
2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide has a molecular weight of 378.41 g/mol, XLogP of 2.51, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide is sourced from PubChem (CID 54726259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).