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

C16H12FN3O4S2 — CID 54726240

IUPAC2-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide
SMILESNC(=O)c1c(SCC(=O)Nc2cccc(F)c2)sc2c(O)cc(=O)[nH]c12
InChIInChI=1S/C16H12FN3O4S2/c17-7-2-1-3-8(4-7)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)
InChIKeyLSYBCMQJMCLNIL-UHFFFAOYSA-N
MW393.42 g/mol
LogP2.26
Rot. Bonds5

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

2-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide (PubChem CID 54726240) has the molecular formula C16H12FN3O4S2 and a molecular weight of 393.42 g/mol. Its IUPAC name is 2-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide
PubChem CID54726240
Molecular FormulaC16H12FN3O4S2
Molecular Weight393.42 g/mol
Exact Mass393.03
IUPAC Name2-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide
SMILESNC(=O)c1c(SCC(=O)Nc2cccc(F)c2)sc2c(O)cc(=O)[nH]c12
InChIInChI=1S/C16H12FN3O4S2/c17-7-2-1-3-8(4-7)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)
InChIKeyLSYBCMQJMCLNIL-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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide?
The IUPAC name of 2-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide (CID 54726240) is 2-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide.
What is the SMILES notation for 2-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide?
The canonical SMILES for 2-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide is NC(=O)c1c(SCC(=O)Nc2cccc(F)c2)sc2c(O)cc(=O)[nH]c12.
What is the InChIKey of 2-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide?
The InChIKey is LSYBCMQJMCLNIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FN3O4S2/c17-7-2-1-3-8(4-7)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-(3-fluoroanilino)-2-oxoethyl]sulfanyl-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide?
2-[2-(3-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-(3-fluoroanilino)-2-oxoethyl]sulfanyl-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide is sourced from PubChem (CID 54726240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).