N-(3-methylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide

C19H19F3N2O2S — CID 1007061

IUPACN-(3-methylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
SMILESCc1cccc(NC(=O)c2c(NC(=O)C(F)(F)F)sc3c2CCCCC3)c1
InChIInChI=1S/C19H19F3N2O2S/c1-11-6-5-7-12(10-11)23-16(25)15-13-8-3-2-4-9-14(13)27-17(15)24-18(26)19(20,21)22/h5-7,10H,2-4,8-9H2,1H3,(H,23,25)(H,24,26)
InChIKeyQMAWPGFEWKONED-UHFFFAOYSA-N
MW396.43 g/mol
LogP5.08
Rot. Bonds3

About N-(3-methylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide

N-(3-methylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide (PubChem CID 1007061) has the molecular formula C19H19F3N2O2S and a molecular weight of 396.43 g/mol. Its IUPAC name is N-(3-methylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide.

Molecular Properties

Compound NameN-(3-methylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
PubChem CID1007061
Molecular FormulaC19H19F3N2O2S
Molecular Weight396.43 g/mol
Exact Mass396.11
IUPAC NameN-(3-methylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
SMILESCc1cccc(NC(=O)c2c(NC(=O)C(F)(F)F)sc3c2CCCCC3)c1
InChIInChI=1S/C19H19F3N2O2S/c1-11-6-5-7-12(10-11)23-16(25)15-13-8-3-2-4-9-14(13)27-17(15)24-18(26)19(20,21)22/h5-7,10H,2-4,8-9H2,1H3,(H,23,25)(H,24,26)
InChIKeyQMAWPGFEWKONED-UHFFFAOYSA-N
XLogP5.08
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.43
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-((2-Bromo-2,2-difluoroacetyl)amino)-5,6,7,8-tetrahydro-N-(2-methylphenyl)-4H-cyclohepta(b)thiophene-3-carboxamide
CID 129897070
2-(Carbamoylamino)-5-{2-[3-(2,2,2-trifluoroacetamido)phenyl]ethynyl}thiophene-3-carboxamide
CID 25138004
2-benzamido-N-(2-ethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1659787
4-Ethyl-5-methyl-2-{[(2-phenylcyclopropyl)carbonyl]amino}-3-thiophenecarboxamide
CID 2933190
N-phenyl-2-[(phenylacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 3119669
2-Cinnamamido-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxamide
CID 723132
2-Acetamido-4-(4-ethylphenyl)-5-methylthiophene-3-carboxamide
CID 887901
N-phenyl-2-[(trifluoroacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 1107220
N-(2-methylphenyl)-2-[(trifluoroacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 1107221
N-(2-chlorophenyl)-2-[(trifluoroacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 1268403
N-(2-methylphenyl)-2-[(trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3825946
N-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 16010564

Frequently Asked Questions

What is the IUPAC name of N-(3-methylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide?
The IUPAC name of N-(3-methylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide (CID 1007061) is N-(3-methylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide.
What is the SMILES notation for N-(3-methylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide?
The canonical SMILES for N-(3-methylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide is Cc1cccc(NC(=O)c2c(NC(=O)C(F)(F)F)sc3c2CCCCC3)c1.
What is the InChIKey of N-(3-methylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide?
The InChIKey is QMAWPGFEWKONED-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N2O2S/c1-11-6-5-7-12(10-11)23-16(25)15-13-8-3-2-4-9-14(13)27-17(15)24-18(26)19(20,21)22/h5-7,10H,2-4,8-9H2,1H3,(H,23,25)(H,24,26).
What are the key properties of N-(3-methylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide?
N-(3-methylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide has a molecular weight of 396.43 g/mol, XLogP of 5.08, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide is sourced from PubChem (CID 1007061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).