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

C17H14FN3O4S2 — CID 54728846

IUPAC2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide
SMILESNC(=O)c1c(SCC(=O)NCc2ccc(F)cc2)sc2c(O)cc(=O)[nH]c12
InChIInChI=1S/C17H14FN3O4S2/c18-9-3-1-8(2-4-9)6-20-12(24)7-26-17-13(16(19)25)14-15(27-17)10(22)5-11(23)21-14/h1-5H,6-7H2,(H2,19,25)(H,20,24)(H2,21,22,23)
InChIKeyYDKRCWGCBFEGOM-UHFFFAOYSA-N
MW407.45 g/mol
LogP1.94
Rot. Bonds6

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

2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide (PubChem CID 54728846) has the molecular formula C17H14FN3O4S2 and a molecular weight of 407.45 g/mol. Its IUPAC name is 2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide
PubChem CID54728846
Molecular FormulaC17H14FN3O4S2
Molecular Weight407.45 g/mol
Exact Mass407.04
IUPAC Name2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide
SMILESNC(=O)c1c(SCC(=O)NCc2ccc(F)cc2)sc2c(O)cc(=O)[nH]c12
InChIInChI=1S/C17H14FN3O4S2/c18-9-3-1-8(2-4-9)6-20-12(24)7-26-17-13(16(19)25)14-15(27-17)10(22)5-11(23)21-14/h1-5H,6-7H2,(H2,19,25)(H,20,24)(H2,21,22,23)
InChIKeyYDKRCWGCBFEGOM-UHFFFAOYSA-N
XLogP1.94
TPSA125.28 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 51.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide?
The IUPAC name of 2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide (CID 54728846) is 2-[2-[(4-fluorophenyl)methylamino]-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)methylamino]-2-oxoethyl]sulfanyl-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide?
The canonical SMILES for 2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide is NC(=O)c1c(SCC(=O)NCc2ccc(F)cc2)sc2c(O)cc(=O)[nH]c12.
What is the InChIKey of 2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide?
The InChIKey is YDKRCWGCBFEGOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN3O4S2/c18-9-3-1-8(2-4-9)6-20-12(24)7-26-17-13(16(19)25)14-15(27-17)10(22)5-11(23)21-14/h1-5H,6-7H2,(H2,19,25)(H,20,24)(H2,21,22,23).
What are the key properties of 2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide?
2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide has a molecular weight of 407.45 g/mol, XLogP of 1.94, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide is sourced from PubChem (CID 54728846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).