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

C17H18ClNOS — CID 20881849

IUPACN-(2-chloro-4-methylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
SMILESCc1ccc(NC(=O)c2csc3c2CCCCC3)c(Cl)c1
InChIInChI=1S/C17H18ClNOS/c1-11-7-8-15(14(18)9-11)19-17(20)13-10-21-16-6-4-2-3-5-12(13)16/h7-10H,2-6H2,1H3,(H,19,20)
InChIKeyYBJMRSHSRFTFKQ-UHFFFAOYSA-N
MW319.86 g/mol
LogP5.23
Rot. Bonds2

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

N-(2-chloro-4-methylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide (PubChem CID 20881849) has the molecular formula C17H18ClNOS and a molecular weight of 319.86 g/mol. Its IUPAC name is N-(2-chloro-4-methylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide.

Molecular Properties

Compound NameN-(2-chloro-4-methylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
PubChem CID20881849
Molecular FormulaC17H18ClNOS
Molecular Weight319.86 g/mol
Exact Mass319.08
IUPAC NameN-(2-chloro-4-methylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
SMILESCc1ccc(NC(=O)c2csc3c2CCCCC3)c(Cl)c1
InChIInChI=1S/C17H18ClNOS/c1-11-7-8-15(14(18)9-11)19-17(20)13-10-21-16-6-4-2-3-5-12(13)16/h7-10H,2-6H2,1H3,(H,19,20)
InChIKeyYBJMRSHSRFTFKQ-UHFFFAOYSA-N
XLogP5.23
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.86
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(3,5-dimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 18863092
N-(2-chloro-4-methylphenyl)-5,6,7,8-tetrahydronaphthalene-1-carboxamide
CID 97455745
4-methyl-3-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)benzoic acid
CID 45429091
N-(5-chloro-2,4-dimethoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1245385
N-(3,5-dichlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4248880
N-(2-chloro-4-methylphenyl)-2,4-dimethylbenzamide
CID 2557643
N-(2-chloro-4-methylphenyl)-2,5-dimethylbenzamide
CID 2549224
N-(2-chloro-4-methylphenyl)-2-methylbenzamide
CID 2540447
N-(2-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 748470
5-bromo-N-(2-chloro-4-methylphenyl)thiophene-3-carboxamide
CID 43424548
N-[5-[(2-methoxyacetyl)amino]-2-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 131944660
N-(3,5-dimethyl-1H-pyrazol-4-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 43546745

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-methylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide?
The IUPAC name of N-(2-chloro-4-methylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide (CID 20881849) is N-(2-chloro-4-methylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide.
What is the SMILES notation for N-(2-chloro-4-methylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide?
The canonical SMILES for N-(2-chloro-4-methylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide is Cc1ccc(NC(=O)c2csc3c2CCCCC3)c(Cl)c1.
What is the InChIKey of N-(2-chloro-4-methylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide?
The InChIKey is YBJMRSHSRFTFKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNOS/c1-11-7-8-15(14(18)9-11)19-17(20)13-10-21-16-6-4-2-3-5-12(13)16/h7-10H,2-6H2,1H3,(H,19,20).
What are the key properties of N-(2-chloro-4-methylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide?
N-(2-chloro-4-methylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide has a molecular weight of 319.86 g/mol, XLogP of 5.23, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-methylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide is sourced from PubChem (CID 20881849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).