N-(3-methoxy-1H-1,2,4-triazol-5-yl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

C13H16N4O2S — CID 83093125

IUPACN-(3-methoxy-1H-1,2,4-triazol-5-yl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCOc1n[nH]c(NC(=O)c2cc3c(s2)CCC(C)C3)n1
InChIInChI=1S/C13H16N4O2S/c1-7-3-4-9-8(5-7)6-10(20-9)11(18)14-12-15-13(19-2)17-16-12/h6-7H,3-5H2,1-2H3,(H2,14,15,16,17,18)
InChIKeyAAPCNCFNJUCJGS-UHFFFAOYSA-N
MW292.36 g/mol
LogP2.25
Rot. Bonds3

About N-(3-methoxy-1H-1,2,4-triazol-5-yl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

N-(3-methoxy-1H-1,2,4-triazol-5-yl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (PubChem CID 83093125) has the molecular formula C13H16N4O2S and a molecular weight of 292.36 g/mol. Its IUPAC name is N-(3-methoxy-1H-1,2,4-triazol-5-yl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(3-methoxy-1H-1,2,4-triazol-5-yl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
PubChem CID83093125
Molecular FormulaC13H16N4O2S
Molecular Weight292.36 g/mol
Exact Mass292.10
IUPAC NameN-(3-methoxy-1H-1,2,4-triazol-5-yl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCOc1n[nH]c(NC(=O)c2cc3c(s2)CCC(C)C3)n1
InChIInChI=1S/C13H16N4O2S/c1-7-3-4-9-8(5-7)6-10(20-9)11(18)14-12-15-13(19-2)17-16-12/h6-7H,3-5H2,1-2H3,(H2,14,15,16,17,18)
InChIKeyAAPCNCFNJUCJGS-UHFFFAOYSA-N
XLogP2.25
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-(3-methoxy-1H-1,2,4-triazol-5-yl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide with MolForge

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Related Compounds

5-methyl-N-(1H-1,2,4-triazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 46594124
methyl (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7987070
N-(4-cyclopropyl-1,3-thiazol-2-yl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 43060966
N-(2,5-dimethoxyphenyl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 46797687
5-ethyl-N-(3-methoxy-1H-1,2,4-triazol-5-yl)-4-methylthiophene-2-carboxamide
CID 83092755
(5R)-N-(4-tert-butylphenyl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7914040
(5S)-N-(4-bromophenyl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7946283
N-[4-[(2-methoxyacetyl)amino]-3-methylphenyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 131948856
(5R)-5-methyl-N-quinolin-8-yl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 40813465
(5R)-N-(2-ethylphenyl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7750888
N-[2-(2-methoxyethylcarbamoyl)phenyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 46515162
N'-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]pyridine-4-carbohydrazide
CID 7678009

Frequently Asked Questions

What is the IUPAC name of N-(3-methoxy-1H-1,2,4-triazol-5-yl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-(3-methoxy-1H-1,2,4-triazol-5-yl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (CID 83093125) is N-(3-methoxy-1H-1,2,4-triazol-5-yl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-(3-methoxy-1H-1,2,4-triazol-5-yl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-(3-methoxy-1H-1,2,4-triazol-5-yl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is COc1n[nH]c(NC(=O)c2cc3c(s2)CCC(C)C3)n1.
What is the InChIKey of N-(3-methoxy-1H-1,2,4-triazol-5-yl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The InChIKey is AAPCNCFNJUCJGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2S/c1-7-3-4-9-8(5-7)6-10(20-9)11(18)14-12-15-13(19-2)17-16-12/h6-7H,3-5H2,1-2H3,(H2,14,15,16,17,18).
What are the key properties of N-(3-methoxy-1H-1,2,4-triazol-5-yl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
N-(3-methoxy-1H-1,2,4-triazol-5-yl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide has a molecular weight of 292.36 g/mol, XLogP of 2.25, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxy-1H-1,2,4-triazol-5-yl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 83093125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).