N-(2-methylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C18H17F3N2O2S — CID 3825946

IUPACN-(2-methylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCc1ccccc1NC(=O)c1c(NC(=O)C(F)(F)F)sc2c1CCCC2
InChIInChI=1S/C18H17F3N2O2S/c1-10-6-2-4-8-12(10)22-15(24)14-11-7-3-5-9-13(11)26-16(14)23-17(25)18(19,20)21/h2,4,6,8H,3,5,7,9H2,1H3,(H,22,24)(H,23,25)
InChIKeyYAVAJABKDUUSRE-UHFFFAOYSA-N
MW382.41 g/mol
LogP4.69
Rot. Bonds3

About N-(2-methylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

N-(2-methylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 3825946) has the molecular formula C18H17F3N2O2S and a molecular weight of 382.41 g/mol. Its IUPAC name is N-(2-methylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-(2-methylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID3825946
Molecular FormulaC18H17F3N2O2S
Molecular Weight382.41 g/mol
Exact Mass382.10
IUPAC NameN-(2-methylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCc1ccccc1NC(=O)c1c(NC(=O)C(F)(F)F)sc2c1CCCC2
InChIInChI=1S/C18H17F3N2O2S/c1-10-6-2-4-8-12(10)22-15(24)14-11-7-3-5-9-13(11)26-16(14)23-17(25)18(19,20)21/h2,4,6,8H,3,5,7,9H2,1H3,(H,22,24)(H,23,25)
InChIKeyYAVAJABKDUUSRE-UHFFFAOYSA-N
XLogP4.69
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.41
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-(2-methylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide with MolForge

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Related Compounds

6-Methyl-2-(3-nitrobenzamido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2853935
6-Tert-butyl-2-[(2,6-difluorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3604361
2-((2-Bromo-2,2-difluoroacetyl)amino)-5,6,7,8-tetrahydro-N-(2-methylphenyl)-4H-cyclohepta(b)thiophene-3-carboxamide
CID 129897070
2-[(2-Fluorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 700253
2-Benzamido-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxamide
CID 678544
2-(3-Methylbenzamido)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxamide
CID 690904
2-((4-(1,1-Dimethylethyl)benzoyl)amino)-4,5,6,7-tetrahydrobenzo(b)thiophene-3-carboxamide
CID 984977
6-Methyl-2-[(2-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2852188
tetrahydrobenzothiophene (THBT), 21
CID 4398380
tetrahydrobenzothiophene (THBT), 22
CID 5214710
tetrahydrobenzothiophene (THBT), 23
CID 45484341
tetrahydrobenzothiophene (THBT), 25
CID 45484347

Frequently Asked Questions

What is the IUPAC name of N-(2-methylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of N-(2-methylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 3825946) is N-(2-methylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-(2-methylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-(2-methylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is Cc1ccccc1NC(=O)c1c(NC(=O)C(F)(F)F)sc2c1CCCC2.
What is the InChIKey of N-(2-methylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is YAVAJABKDUUSRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N2O2S/c1-10-6-2-4-8-12(10)22-15(24)14-11-7-3-5-9-13(11)26-16(14)23-17(25)18(19,20)21/h2,4,6,8H,3,5,7,9H2,1H3,(H,22,24)(H,23,25).
What are the key properties of N-(2-methylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
N-(2-methylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 382.41 g/mol, XLogP of 4.69, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 3825946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).