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

C16H11ClFN3O4S2 — CID 54727750

IUPAC2-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanyl-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide
SMILESNC(=O)c1c(SCC(=O)Nc2ccc(F)c(Cl)c2)sc2c(O)cc(=O)[nH]c12
InChIInChI=1S/C16H11ClFN3O4S2/c17-7-3-6(1-2-8(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)
InChIKeyGXBINFKSIUIBNM-UHFFFAOYSA-N
MW427.87 g/mol
LogP2.92
Rot. Bonds5

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

2-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanyl-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide (PubChem CID 54727750) has the molecular formula C16H11ClFN3O4S2 and a molecular weight of 427.87 g/mol. Its IUPAC name is 2-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanyl-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanyl-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide
PubChem CID54727750
Molecular FormulaC16H11ClFN3O4S2
Molecular Weight427.87 g/mol
Exact Mass426.99
IUPAC Name2-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanyl-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide
SMILESNC(=O)c1c(SCC(=O)Nc2ccc(F)c(Cl)c2)sc2c(O)cc(=O)[nH]c12
InChIInChI=1S/C16H11ClFN3O4S2/c17-7-3-6(1-2-8(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)
InChIKeyGXBINFKSIUIBNM-UHFFFAOYSA-N
XLogP2.92
TPSA125.28 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.87
LogP ≤ 52.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanyl-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide?
The IUPAC name of 2-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanyl-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide (CID 54727750) is 2-[2-(3-chloro-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-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanyl-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide?
The canonical SMILES for 2-[2-(3-chloro-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)c(Cl)c2)sc2c(O)cc(=O)[nH]c12.
What is the InChIKey of 2-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanyl-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide?
The InChIKey is GXBINFKSIUIBNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClFN3O4S2/c17-7-3-6(1-2-8(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-chloro-4-fluoroanilino)-2-oxoethyl]sulfanyl-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide?
2-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanyl-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide has a molecular weight of 427.87 g/mol, XLogP of 2.92, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanyl-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide is sourced from PubChem (CID 54727750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).