4-(4-methylphenyl)sulfanyl-1-benzothiophene-2-carboxamide

C16H13NOS2 — CID 10566084

IUPAC4-(4-methylphenyl)sulfanyl-1-benzothiophene-2-carboxamide
SMILESCc1ccc(Sc2cccc3sc(C(N)=O)cc23)cc1
InChIInChI=1S/C16H13NOS2/c1-10-5-7-11(8-6-10)19-13-3-2-4-14-12(13)9-15(20-14)16(17)18/h2-9H,1H3,(H2,17,18)
InChIKeyZXSNJMQNZVKFAI-UHFFFAOYSA-N
MW299.42 g/mol
LogP4.46
Rot. Bonds3

About 4-(4-methylphenyl)sulfanyl-1-benzothiophene-2-carboxamide

4-(4-methylphenyl)sulfanyl-1-benzothiophene-2-carboxamide (PubChem CID 10566084) has the molecular formula C16H13NOS2 and a molecular weight of 299.42 g/mol. Its IUPAC name is 4-(4-methylphenyl)sulfanyl-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name4-(4-methylphenyl)sulfanyl-1-benzothiophene-2-carboxamide
PubChem CID10566084
Molecular FormulaC16H13NOS2
Molecular Weight299.42 g/mol
Exact Mass299.04
IUPAC Name4-(4-methylphenyl)sulfanyl-1-benzothiophene-2-carboxamide
SMILESCc1ccc(Sc2cccc3sc(C(N)=O)cc23)cc1
InChIInChI=1S/C16H13NOS2/c1-10-5-7-11(8-6-10)19-13-3-2-4-14-12(13)9-15(20-14)16(17)18/h2-9H,1H3,(H2,17,18)
InChIKeyZXSNJMQNZVKFAI-UHFFFAOYSA-N
XLogP4.46
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.42
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-(4-methylphenyl)sulfanyl-1-benzothiophene-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylphenyl)sulfanyl-1-benzothiophene-2-carboxamide?
The IUPAC name of 4-(4-methylphenyl)sulfanyl-1-benzothiophene-2-carboxamide (CID 10566084) is 4-(4-methylphenyl)sulfanyl-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 4-(4-methylphenyl)sulfanyl-1-benzothiophene-2-carboxamide?
The canonical SMILES for 4-(4-methylphenyl)sulfanyl-1-benzothiophene-2-carboxamide is Cc1ccc(Sc2cccc3sc(C(N)=O)cc23)cc1.
What is the InChIKey of 4-(4-methylphenyl)sulfanyl-1-benzothiophene-2-carboxamide?
The InChIKey is ZXSNJMQNZVKFAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NOS2/c1-10-5-7-11(8-6-10)19-13-3-2-4-14-12(13)9-15(20-14)16(17)18/h2-9H,1H3,(H2,17,18).
What are the key properties of 4-(4-methylphenyl)sulfanyl-1-benzothiophene-2-carboxamide?
4-(4-methylphenyl)sulfanyl-1-benzothiophene-2-carboxamide has a molecular weight of 299.42 g/mol, XLogP of 4.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)sulfanyl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 10566084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).