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

C16H14N2O3S2 — CID 54728289

IUPAC7-hydroxy-2-[(3-methylphenyl)methylsulfanyl]-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide
SMILESCc1cccc(CSc2sc3c(O)cc(=O)[nH]c3c2C(N)=O)c1
InChIInChI=1S/C16H14N2O3S2/c1-8-3-2-4-9(5-8)7-22-16-12(15(17)21)13-14(23-16)10(19)6-11(20)18-13/h2-6H,7H2,1H3,(H2,17,21)(H2,18,19,20)
InChIKeyVYBPLCNHZKJVCW-UHFFFAOYSA-N
MW346.43 g/mol
LogP2.99
Rot. Bonds4

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

7-hydroxy-2-[(3-methylphenyl)methylsulfanyl]-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide (PubChem CID 54728289) has the molecular formula C16H14N2O3S2 and a molecular weight of 346.43 g/mol. Its IUPAC name is 7-hydroxy-2-[(3-methylphenyl)methylsulfanyl]-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide.

Molecular Properties

Compound Name7-hydroxy-2-[(3-methylphenyl)methylsulfanyl]-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide
PubChem CID54728289
Molecular FormulaC16H14N2O3S2
Molecular Weight346.43 g/mol
Exact Mass346.04
IUPAC Name7-hydroxy-2-[(3-methylphenyl)methylsulfanyl]-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide
SMILESCc1cccc(CSc2sc3c(O)cc(=O)[nH]c3c2C(N)=O)c1
InChIInChI=1S/C16H14N2O3S2/c1-8-3-2-4-9(5-8)7-22-16-12(15(17)21)13-14(23-16)10(19)6-11(20)18-13/h2-6H,7H2,1H3,(H2,17,21)(H2,18,19,20)
InChIKeyVYBPLCNHZKJVCW-UHFFFAOYSA-N
XLogP2.99
TPSA96.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 52.99
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-methylphenyl)methylsulfanyl]-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide?
The IUPAC name of 7-hydroxy-2-[(3-methylphenyl)methylsulfanyl]-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide (CID 54728289) is 7-hydroxy-2-[(3-methylphenyl)methylsulfanyl]-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide.
What is the SMILES notation for 7-hydroxy-2-[(3-methylphenyl)methylsulfanyl]-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide?
The canonical SMILES for 7-hydroxy-2-[(3-methylphenyl)methylsulfanyl]-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide is Cc1cccc(CSc2sc3c(O)cc(=O)[nH]c3c2C(N)=O)c1.
What is the InChIKey of 7-hydroxy-2-[(3-methylphenyl)methylsulfanyl]-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide?
The InChIKey is VYBPLCNHZKJVCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O3S2/c1-8-3-2-4-9(5-8)7-22-16-12(15(17)21)13-14(23-16)10(19)6-11(20)18-13/h2-6H,7H2,1H3,(H2,17,21)(H2,18,19,20).
What are the key properties of 7-hydroxy-2-[(3-methylphenyl)methylsulfanyl]-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide?
7-hydroxy-2-[(3-methylphenyl)methylsulfanyl]-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide has a molecular weight of 346.43 g/mol, XLogP of 2.99, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-2-[(3-methylphenyl)methylsulfanyl]-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide is sourced from PubChem (CID 54728289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).