3-methyl-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-1-benzothiophene-2-carboxamide

C19H16N4OS2 — CID 55493699

IUPAC3-methyl-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-1-benzothiophene-2-carboxamide
SMILESCc1c(C(=O)Nc2ccc(Sc3nncn3C)cc2)sc2ccccc12
InChIInChI=1S/C19H16N4OS2/c1-12-15-5-3-4-6-16(15)26-17(12)18(24)21-13-7-9-14(10-8-13)25-19-22-20-11-23(19)2/h3-11H,1-2H3,(H,21,24)
InChIKeyGVESYMJNCHSKKD-UHFFFAOYSA-N
MW380.50 g/mol
LogP4.74
Rot. Bonds4

About 3-methyl-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-1-benzothiophene-2-carboxamide

3-methyl-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-1-benzothiophene-2-carboxamide (PubChem CID 55493699) has the molecular formula C19H16N4OS2 and a molecular weight of 380.50 g/mol. Its IUPAC name is 3-methyl-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-methyl-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-1-benzothiophene-2-carboxamide
PubChem CID55493699
Molecular FormulaC19H16N4OS2
Molecular Weight380.50 g/mol
Exact Mass380.08
IUPAC Name3-methyl-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-1-benzothiophene-2-carboxamide
SMILESCc1c(C(=O)Nc2ccc(Sc3nncn3C)cc2)sc2ccccc12
InChIInChI=1S/C19H16N4OS2/c1-12-15-5-3-4-6-16(15)26-17(12)18(24)21-13-7-9-14(10-8-13)25-19-22-20-11-23(19)2/h3-11H,1-2H3,(H,21,24)
InChIKeyGVESYMJNCHSKKD-UHFFFAOYSA-N
XLogP4.74
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.50
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-methyl-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-1-benzothiophene-2-carboxamide (CID 55493699) is 3-methyl-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-methyl-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-methyl-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-1-benzothiophene-2-carboxamide is Cc1c(C(=O)Nc2ccc(Sc3nncn3C)cc2)sc2ccccc12.
What is the InChIKey of 3-methyl-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-1-benzothiophene-2-carboxamide?
The InChIKey is GVESYMJNCHSKKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4OS2/c1-12-15-5-3-4-6-16(15)26-17(12)18(24)21-13-7-9-14(10-8-13)25-19-22-20-11-23(19)2/h3-11H,1-2H3,(H,21,24).
What are the key properties of 3-methyl-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-1-benzothiophene-2-carboxamide?
3-methyl-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-1-benzothiophene-2-carboxamide has a molecular weight of 380.50 g/mol, XLogP of 4.74, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 55493699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).