4-[[1-(3H-benzimidazol-5-yl)triazol-4-yl]methyl]-6-hydroxy-5-oxothieno[3,2-b]pyridine-7-carboxylic acid

C18H12N6O4S — CID 138512899

IUPAC4-[[1-(3H-benzimidazol-5-yl)triazol-4-yl]methyl]-6-hydroxy-5-oxothieno[3,2-b]pyridine-7-carboxylic acid
SMILESO=C(O)c1c(O)c(=O)n(Cc2cn(-c3ccc4nc[nH]c4c3)nn2)c2ccsc12
InChIInChI=1S/C18H12N6O4S/c25-15-14(18(27)28)16-13(3-4-29-16)23(17(15)26)6-9-7-24(22-21-9)10-1-2-11-12(5-10)20-8-19-11/h1-5,7-8,25H,6H2,(H,19,20)(H,27,28)
InChIKeyTUMNAILRPCBJAY-UHFFFAOYSA-N
MW408.40 g/mol
LogP1.97
Rot. Bonds4

About 4-[[1-(3H-benzimidazol-5-yl)triazol-4-yl]methyl]-6-hydroxy-5-oxothieno[3,2-b]pyridine-7-carboxylic acid

4-[[1-(3H-benzimidazol-5-yl)triazol-4-yl]methyl]-6-hydroxy-5-oxothieno[3,2-b]pyridine-7-carboxylic acid (PubChem CID 138512899) has the molecular formula C18H12N6O4S and a molecular weight of 408.40 g/mol. Its IUPAC name is 4-[[1-(3H-benzimidazol-5-yl)triazol-4-yl]methyl]-6-hydroxy-5-oxothieno[3,2-b]pyridine-7-carboxylic acid.

Molecular Properties

Compound Name4-[[1-(3H-benzimidazol-5-yl)triazol-4-yl]methyl]-6-hydroxy-5-oxothieno[3,2-b]pyridine-7-carboxylic acid
PubChem CID138512899
Molecular FormulaC18H12N6O4S
Molecular Weight408.40 g/mol
Exact Mass408.06
IUPAC Name4-[[1-(3H-benzimidazol-5-yl)triazol-4-yl]methyl]-6-hydroxy-5-oxothieno[3,2-b]pyridine-7-carboxylic acid
SMILESO=C(O)c1c(O)c(=O)n(Cc2cn(-c3ccc4nc[nH]c4c3)nn2)c2ccsc12
InChIInChI=1S/C18H12N6O4S/c25-15-14(18(27)28)16-13(3-4-29-16)23(17(15)26)6-9-7-24(22-21-9)10-1-2-11-12(5-10)20-8-19-11/h1-5,7-8,25H,6H2,(H,19,20)(H,27,28)
InChIKeyTUMNAILRPCBJAY-UHFFFAOYSA-N
XLogP1.97
TPSA138.92 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.40
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-(3H-benzimidazol-5-yl)triazol-4-yl]methyl]-6-hydroxy-5-oxothieno[3,2-b]pyridine-7-carboxylic acid?
The IUPAC name of 4-[[1-(3H-benzimidazol-5-yl)triazol-4-yl]methyl]-6-hydroxy-5-oxothieno[3,2-b]pyridine-7-carboxylic acid (CID 138512899) is 4-[[1-(3H-benzimidazol-5-yl)triazol-4-yl]methyl]-6-hydroxy-5-oxothieno[3,2-b]pyridine-7-carboxylic acid.
What is the SMILES notation for 4-[[1-(3H-benzimidazol-5-yl)triazol-4-yl]methyl]-6-hydroxy-5-oxothieno[3,2-b]pyridine-7-carboxylic acid?
The canonical SMILES for 4-[[1-(3H-benzimidazol-5-yl)triazol-4-yl]methyl]-6-hydroxy-5-oxothieno[3,2-b]pyridine-7-carboxylic acid is O=C(O)c1c(O)c(=O)n(Cc2cn(-c3ccc4nc[nH]c4c3)nn2)c2ccsc12.
What is the InChIKey of 4-[[1-(3H-benzimidazol-5-yl)triazol-4-yl]methyl]-6-hydroxy-5-oxothieno[3,2-b]pyridine-7-carboxylic acid?
The InChIKey is TUMNAILRPCBJAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N6O4S/c25-15-14(18(27)28)16-13(3-4-29-16)23(17(15)26)6-9-7-24(22-21-9)10-1-2-11-12(5-10)20-8-19-11/h1-5,7-8,25H,6H2,(H,19,20)(H,27,28).
What are the key properties of 4-[[1-(3H-benzimidazol-5-yl)triazol-4-yl]methyl]-6-hydroxy-5-oxothieno[3,2-b]pyridine-7-carboxylic acid?
4-[[1-(3H-benzimidazol-5-yl)triazol-4-yl]methyl]-6-hydroxy-5-oxothieno[3,2-b]pyridine-7-carboxylic acid has a molecular weight of 408.40 g/mol, XLogP of 1.97, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(3H-benzimidazol-5-yl)triazol-4-yl]methyl]-6-hydroxy-5-oxothieno[3,2-b]pyridine-7-carboxylic acid is sourced from PubChem (CID 138512899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).