6-methyl-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)-2,3-dihydro-1-benzothiophene-2-carboxamide

C17H15N5OS — CID 47057788

IUPAC6-methyl-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)-2,3-dihydro-1-benzothiophene-2-carboxamide
SMILESCc1ccc2c(c1)SC(C(=O)Nc1n[nH]c(-c3ccccn3)n1)C2
InChIInChI=1S/C17H15N5OS/c1-10-5-6-11-9-14(24-13(11)8-10)16(23)20-17-19-15(21-22-17)12-4-2-3-7-18-12/h2-8,14H,9H2,1H3,(H2,19,20,21,22,23)
InChIKeyBHSDCGIQHSLFMP-UHFFFAOYSA-N
MW337.41 g/mol
LogP2.83
Rot. Bonds3

About 6-methyl-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)-2,3-dihydro-1-benzothiophene-2-carboxamide

6-methyl-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)-2,3-dihydro-1-benzothiophene-2-carboxamide (PubChem CID 47057788) has the molecular formula C17H15N5OS and a molecular weight of 337.41 g/mol. Its IUPAC name is 6-methyl-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)-2,3-dihydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name6-methyl-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)-2,3-dihydro-1-benzothiophene-2-carboxamide
PubChem CID47057788
Molecular FormulaC17H15N5OS
Molecular Weight337.41 g/mol
Exact Mass337.10
IUPAC Name6-methyl-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)-2,3-dihydro-1-benzothiophene-2-carboxamide
SMILESCc1ccc2c(c1)SC(C(=O)Nc1n[nH]c(-c3ccccn3)n1)C2
InChIInChI=1S/C17H15N5OS/c1-10-5-6-11-9-14(24-13(11)8-10)16(23)20-17-19-15(21-22-17)12-4-2-3-7-18-12/h2-8,14H,9H2,1H3,(H2,19,20,21,22,23)
InChIKeyBHSDCGIQHSLFMP-UHFFFAOYSA-N
XLogP2.83
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.41
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)-2,3-dihydro-1-benzothiophene-2-carboxamide?
The IUPAC name of 6-methyl-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)-2,3-dihydro-1-benzothiophene-2-carboxamide (CID 47057788) is 6-methyl-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)-2,3-dihydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 6-methyl-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)-2,3-dihydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for 6-methyl-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)-2,3-dihydro-1-benzothiophene-2-carboxamide is Cc1ccc2c(c1)SC(C(=O)Nc1n[nH]c(-c3ccccn3)n1)C2.
What is the InChIKey of 6-methyl-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)-2,3-dihydro-1-benzothiophene-2-carboxamide?
The InChIKey is BHSDCGIQHSLFMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5OS/c1-10-5-6-11-9-14(24-13(11)8-10)16(23)20-17-19-15(21-22-17)12-4-2-3-7-18-12/h2-8,14H,9H2,1H3,(H2,19,20,21,22,23).
What are the key properties of 6-methyl-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)-2,3-dihydro-1-benzothiophene-2-carboxamide?
6-methyl-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)-2,3-dihydro-1-benzothiophene-2-carboxamide has a molecular weight of 337.41 g/mol, XLogP of 2.83, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)-2,3-dihydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 47057788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).