2-[(4-bromophenyl)methylsulfanyl]-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide

C15H11BrN2O3S2 — CID 54728842

IUPAC2-[(4-bromophenyl)methylsulfanyl]-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide
SMILESNC(=O)c1c(SCc2ccc(Br)cc2)sc2c(O)cc(=O)[nH]c12
InChIInChI=1S/C15H11BrN2O3S2/c16-8-3-1-7(2-4-8)6-22-15-11(14(17)21)12-13(23-15)9(19)5-10(20)18-12/h1-5H,6H2,(H2,17,21)(H2,18,19,20)
InChIKeyHZECDOQZUPTOOP-UHFFFAOYSA-N
MW411.30 g/mol
LogP3.45
Rot. Bonds4

About 2-[(4-bromophenyl)methylsulfanyl]-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide

2-[(4-bromophenyl)methylsulfanyl]-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide (PubChem CID 54728842) has the molecular formula C15H11BrN2O3S2 and a molecular weight of 411.30 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methylsulfanyl]-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[(4-bromophenyl)methylsulfanyl]-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide
PubChem CID54728842
Molecular FormulaC15H11BrN2O3S2
Molecular Weight411.30 g/mol
Exact Mass409.94
IUPAC Name2-[(4-bromophenyl)methylsulfanyl]-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide
SMILESNC(=O)c1c(SCc2ccc(Br)cc2)sc2c(O)cc(=O)[nH]c12
InChIInChI=1S/C15H11BrN2O3S2/c16-8-3-1-7(2-4-8)6-22-15-11(14(17)21)12-13(23-15)9(19)5-10(20)18-12/h1-5H,6H2,(H2,17,21)(H2,18,19,20)
InChIKeyHZECDOQZUPTOOP-UHFFFAOYSA-N
XLogP3.45
TPSA96.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.30
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methylsulfanyl]-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide?
The IUPAC name of 2-[(4-bromophenyl)methylsulfanyl]-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide (CID 54728842) is 2-[(4-bromophenyl)methylsulfanyl]-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide.
What is the SMILES notation for 2-[(4-bromophenyl)methylsulfanyl]-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide?
The canonical SMILES for 2-[(4-bromophenyl)methylsulfanyl]-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide is NC(=O)c1c(SCc2ccc(Br)cc2)sc2c(O)cc(=O)[nH]c12.
What is the InChIKey of 2-[(4-bromophenyl)methylsulfanyl]-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide?
The InChIKey is HZECDOQZUPTOOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrN2O3S2/c16-8-3-1-7(2-4-8)6-22-15-11(14(17)21)12-13(23-15)9(19)5-10(20)18-12/h1-5H,6H2,(H2,17,21)(H2,18,19,20).
What are the key properties of 2-[(4-bromophenyl)methylsulfanyl]-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide?
2-[(4-bromophenyl)methylsulfanyl]-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide has a molecular weight of 411.30 g/mol, XLogP of 3.45, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methylsulfanyl]-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide is sourced from PubChem (CID 54728842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).