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

C16H17NOS — CID 7120692

IUPACN-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCc1ccc(NC(=O)c2csc3c2CCCC3)cc1
InChIInChI=1S/C16H17NOS/c1-11-6-8-12(9-7-11)17-16(18)14-10-19-15-5-3-2-4-13(14)15/h6-10H,2-5H2,1H3,(H,17,18)
InChIKeySXSPVZJAPCNBIB-UHFFFAOYSA-N
MW271.38 g/mol
LogP4.19
Rot. Bonds2

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

N-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 7120692) has the molecular formula C16H17NOS and a molecular weight of 271.38 g/mol. Its IUPAC name is N-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID7120692
Molecular FormulaC16H17NOS
Molecular Weight271.38 g/mol
Exact Mass271.10
IUPAC NameN-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCc1ccc(NC(=O)c2csc3c2CCCC3)cc1
InChIInChI=1S/C16H17NOS/c1-11-6-8-12(9-7-11)17-16(18)14-10-19-15-5-3-2-4-13(14)15/h6-10H,2-5H2,1H3,(H,17,18)
InChIKeySXSPVZJAPCNBIB-UHFFFAOYSA-N
XLogP4.19
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.38
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of N-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 7120692) is N-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is Cc1ccc(NC(=O)c2csc3c2CCCC3)cc1.
What is the InChIKey of N-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is SXSPVZJAPCNBIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NOS/c1-11-6-8-12(9-7-11)17-16(18)14-10-19-15-5-3-2-4-13(14)15/h6-10H,2-5H2,1H3,(H,17,18).
What are the key properties of N-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
N-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 271.38 g/mol, XLogP of 4.19, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 7120692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).