N-(3,5-dimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C17H19NOS — CID 18863092

IUPACN-(3,5-dimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCc1cc(C)cc(NC(=O)c2csc3c2CCCC3)c1
InChIInChI=1S/C17H19NOS/c1-11-7-12(2)9-13(8-11)18-17(19)15-10-20-16-6-4-3-5-14(15)16/h7-10H,3-6H2,1-2H3,(H,18,19)
InChIKeyNNBNVOFECCRAKI-UHFFFAOYSA-N
MW285.41 g/mol
LogP4.50
Rot. Bonds2

About N-(3,5-dimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

N-(3,5-dimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 18863092) has the molecular formula C17H19NOS and a molecular weight of 285.41 g/mol. Its IUPAC name is N-(3,5-dimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-(3,5-dimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID18863092
Molecular FormulaC17H19NOS
Molecular Weight285.41 g/mol
Exact Mass285.12
IUPAC NameN-(3,5-dimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCc1cc(C)cc(NC(=O)c2csc3c2CCCC3)c1
InChIInChI=1S/C17H19NOS/c1-11-7-12(2)9-13(8-11)18-17(19)15-10-20-16-6-4-3-5-14(15)16/h7-10H,3-6H2,1-2H3,(H,18,19)
InChIKeyNNBNVOFECCRAKI-UHFFFAOYSA-N
XLogP4.50
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.41
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(3,5-dichlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4248880
N-(2-chloro-4-methylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 20881849
4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)benzoic acid
CID 1225770
N-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 17172952
N-(4-carbamoylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 17015665
ethyl 4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)benzoate
CID 769095
4-methyl-3-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)benzoic acid
CID 45429091
4-methyl-3-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)thiophene-2-carboxylic acid
CID 114915095
N-(4-chloro-3-fluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 154852349
N-[4-[[2-(dimethylamino)acetyl]amino]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 131914496
N-(3-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 43016539
N'-(5-methylthiophene-3-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbohydrazide
CID 3119755

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of N-(3,5-dimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 18863092) is N-(3,5-dimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-(3,5-dimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-(3,5-dimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is Cc1cc(C)cc(NC(=O)c2csc3c2CCCC3)c1.
What is the InChIKey of N-(3,5-dimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is NNBNVOFECCRAKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NOS/c1-11-7-12(2)9-13(8-11)18-17(19)15-10-20-16-6-4-3-5-14(15)16/h7-10H,3-6H2,1-2H3,(H,18,19).
What are the key properties of N-(3,5-dimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
N-(3,5-dimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 285.41 g/mol, XLogP of 4.50, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 18863092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).