2-[(2-chloroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C11H13ClN2O2S — CID 699491

IUPAC2-[(2-chloroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESNC(=O)c1c(NC(=O)CCl)sc2c1CCCC2
InChIInChI=1S/C11H13ClN2O2S/c12-5-8(15)14-11-9(10(13)16)6-3-1-2-4-7(6)17-11/h1-5H2,(H2,13,16)(H,14,15)
InChIKeyXRKRPMKJSPGFRD-UHFFFAOYSA-N
MW272.76 g/mol
LogP1.90
Rot. Bonds3

About 2-[(2-chloroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

2-[(2-chloroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 699491) has the molecular formula C11H13ClN2O2S and a molecular weight of 272.76 g/mol. Its IUPAC name is 2-[(2-chloroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-[(2-chloroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID699491
Molecular FormulaC11H13ClN2O2S
Molecular Weight272.76 g/mol
Exact Mass272.04
IUPAC Name2-[(2-chloroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESNC(=O)c1c(NC(=O)CCl)sc2c1CCCC2
InChIInChI=1S/C11H13ClN2O2S/c12-5-8(15)14-11-9(10(13)16)6-3-1-2-4-7(6)17-11/h1-5H2,(H2,13,16)(H,14,15)
InChIKeyXRKRPMKJSPGFRD-UHFFFAOYSA-N
XLogP1.90
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.76
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 2-[(2-chloroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-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 2-[(2-chloroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-[(2-chloroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 699491) is 2-[(2-chloroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-[(2-chloroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-[(2-chloroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is NC(=O)c1c(NC(=O)CCl)sc2c1CCCC2.
What is the InChIKey of 2-[(2-chloroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is XRKRPMKJSPGFRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O2S/c12-5-8(15)14-11-9(10(13)16)6-3-1-2-4-7(6)17-11/h1-5H2,(H2,13,16)(H,14,15).
What are the key properties of 2-[(2-chloroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-[(2-chloroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 272.76 g/mol, XLogP of 1.90, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 699491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).