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

C20H20N4OS — CID 17454738

IUPAC6-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
SMILESCc1ccc2c(c1)SC(C(=O)NC(C)c1ccc(-n3cncn3)cc1)C2
InChIInChI=1S/C20H20N4OS/c1-13-3-4-16-10-19(26-18(16)9-13)20(25)23-14(2)15-5-7-17(8-6-15)24-12-21-11-22-24/h3-9,11-12,14,19H,10H2,1-2H3,(H,23,25)
InChIKeyBNVNOCBRXHXTLR-UHFFFAOYSA-N
MW364.47 g/mol
LogP3.47
Rot. Bonds4

About 6-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-2,3-dihydro-1-benzothiophene-2-carboxamide

6-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-2,3-dihydro-1-benzothiophene-2-carboxamide (PubChem CID 17454738) has the molecular formula C20H20N4OS and a molecular weight of 364.47 g/mol. Its IUPAC name is 6-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-2,3-dihydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name6-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
PubChem CID17454738
Molecular FormulaC20H20N4OS
Molecular Weight364.47 g/mol
Exact Mass364.14
IUPAC Name6-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
SMILESCc1ccc2c(c1)SC(C(=O)NC(C)c1ccc(-n3cncn3)cc1)C2
InChIInChI=1S/C20H20N4OS/c1-13-3-4-16-10-19(26-18(16)9-13)20(25)23-14(2)15-5-7-17(8-6-15)24-12-21-11-22-24/h3-9,11-12,14,19H,10H2,1-2H3,(H,23,25)
InChIKeyBNVNOCBRXHXTLR-UHFFFAOYSA-N
XLogP3.47
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-2,3-dihydro-1-benzothiophene-2-carboxamide with MolForge

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Related Compounds

N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]piperidine-4-carboxamide;hydrochloride
CID 119271886
N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]cyclohexanecarboxamide
CID 17427032
4-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120672318
(2R)-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 37007761
2-(4-methylphenyl)-2-oxo-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
CID 94448741
N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-1,3-thiazolidine-4-carboxamide;hydrochloride
CID 119271876
2-(2,5-dimethylphenoxy)-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
CID 7993181
ethyl 4-[[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]carbamoyl]piperidine-1-carboxylate
CID 40881117
(2R)-2-(3-methylphenoxy)-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]propanamide
CID 31438428
(E)-3-(3-methylphenyl)-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]prop-2-enamide
CID 51197710
N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]piperidine-3-carboxamide
CID 119271899
2-cyclopentyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
CID 41088887

Frequently Asked Questions

What is the IUPAC name of 6-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-2,3-dihydro-1-benzothiophene-2-carboxamide?
The IUPAC name of 6-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-2,3-dihydro-1-benzothiophene-2-carboxamide (CID 17454738) is 6-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-2,3-dihydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 6-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-2,3-dihydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for 6-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-2,3-dihydro-1-benzothiophene-2-carboxamide is Cc1ccc2c(c1)SC(C(=O)NC(C)c1ccc(-n3cncn3)cc1)C2.
What is the InChIKey of 6-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-2,3-dihydro-1-benzothiophene-2-carboxamide?
The InChIKey is BNVNOCBRXHXTLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4OS/c1-13-3-4-16-10-19(26-18(16)9-13)20(25)23-14(2)15-5-7-17(8-6-15)24-12-21-11-22-24/h3-9,11-12,14,19H,10H2,1-2H3,(H,23,25).
What are the key properties of 6-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-2,3-dihydro-1-benzothiophene-2-carboxamide?
6-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-2,3-dihydro-1-benzothiophene-2-carboxamide has a molecular weight of 364.47 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-2,3-dihydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 17454738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).