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

C13H16N2O3S2 — CID 54737206

IUPAC7-hydroxy-2-(3-methylbutylsulfanyl)-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide
SMILESCC(C)CCSc1sc2c(O)cc(=O)[nH]c2c1C(N)=O
InChIInChI=1S/C13H16N2O3S2/c1-6(2)3-4-19-13-9(12(14)18)10-11(20-13)7(16)5-8(17)15-10/h5-6H,3-4H2,1-2H3,(H2,14,18)(H2,15,16,17)
InChIKeyNMBZXSQBOPKPKP-UHFFFAOYSA-N
MW312.42 g/mol
LogP2.53
Rot. Bonds5

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

7-hydroxy-2-(3-methylbutylsulfanyl)-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide (PubChem CID 54737206) has the molecular formula C13H16N2O3S2 and a molecular weight of 312.42 g/mol. Its IUPAC name is 7-hydroxy-2-(3-methylbutylsulfanyl)-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide.

Molecular Properties

Compound Name7-hydroxy-2-(3-methylbutylsulfanyl)-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide
PubChem CID54737206
Molecular FormulaC13H16N2O3S2
Molecular Weight312.42 g/mol
Exact Mass312.06
IUPAC Name7-hydroxy-2-(3-methylbutylsulfanyl)-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide
SMILESCC(C)CCSc1sc2c(O)cc(=O)[nH]c2c1C(N)=O
InChIInChI=1S/C13H16N2O3S2/c1-6(2)3-4-19-13-9(12(14)18)10-11(20-13)7(16)5-8(17)15-10/h5-6H,3-4H2,1-2H3,(H2,14,18)(H2,15,16,17)
InChIKeyNMBZXSQBOPKPKP-UHFFFAOYSA-N
XLogP2.53
TPSA96.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.42
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-2-(3-methylbutylsulfanyl)-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide?
The IUPAC name of 7-hydroxy-2-(3-methylbutylsulfanyl)-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide (CID 54737206) is 7-hydroxy-2-(3-methylbutylsulfanyl)-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide.
What is the SMILES notation for 7-hydroxy-2-(3-methylbutylsulfanyl)-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide?
The canonical SMILES for 7-hydroxy-2-(3-methylbutylsulfanyl)-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide is CC(C)CCSc1sc2c(O)cc(=O)[nH]c2c1C(N)=O.
What is the InChIKey of 7-hydroxy-2-(3-methylbutylsulfanyl)-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide?
The InChIKey is NMBZXSQBOPKPKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3S2/c1-6(2)3-4-19-13-9(12(14)18)10-11(20-13)7(16)5-8(17)15-10/h5-6H,3-4H2,1-2H3,(H2,14,18)(H2,15,16,17).
What are the key properties of 7-hydroxy-2-(3-methylbutylsulfanyl)-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide?
7-hydroxy-2-(3-methylbutylsulfanyl)-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide has a molecular weight of 312.42 g/mol, XLogP of 2.53, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-2-(3-methylbutylsulfanyl)-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide is sourced from PubChem (CID 54737206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).