(5R)-5-ethyl-N-(3-iodophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

C17H18INOS — CID 7928343

IUPAC(5R)-5-ethyl-N-(3-iodophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCC[C@@H]1CCc2sc(C(=O)Nc3cccc(I)c3)cc2C1
InChIInChI=1S/C17H18INOS/c1-2-11-6-7-15-12(8-11)9-16(21-15)17(20)19-14-5-3-4-13(18)10-14/h3-5,9-11H,2,6-8H2,1H3,(H,19,20)/t11-/m1/s1
InChIKeyHKMNYWCFMVYSNL-LLVKDONJSA-N
MW411.31 g/mol
LogP5.12
Rot. Bonds3

About (5R)-5-ethyl-N-(3-iodophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

(5R)-5-ethyl-N-(3-iodophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (PubChem CID 7928343) has the molecular formula C17H18INOS and a molecular weight of 411.31 g/mol. Its IUPAC name is (5R)-5-ethyl-N-(3-iodophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name(5R)-5-ethyl-N-(3-iodophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
PubChem CID7928343
Molecular FormulaC17H18INOS
Molecular Weight411.31 g/mol
Exact Mass411.02
IUPAC Name(5R)-5-ethyl-N-(3-iodophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCC[C@@H]1CCc2sc(C(=O)Nc3cccc(I)c3)cc2C1
InChIInChI=1S/C17H18INOS/c1-2-11-6-7-15-12(8-11)9-16(21-15)17(20)19-14-5-3-4-13(18)10-14/h3-5,9-11H,2,6-8H2,1H3,(H,19,20)/t11-/m1/s1
InChIKeyHKMNYWCFMVYSNL-LLVKDONJSA-N
XLogP5.12
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.31
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (5R)-5-ethyl-N-(3-iodophenyl)-4,5,6,7-tetrahydro-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

Related Compounds

(5S)-N-(3-chloro-4-methylphenyl)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7900434
(5R)-5-ethyl-N-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7900011
(5R)-5-ethyl-N-(2-ethyl-6-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7900231
[2-(3-methylanilino)-2-oxoethyl] (5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7363581
(5S)-N-benzhydryl-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7930963
N-ethoxy-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 60700456
5-ethyl-N-[2-fluoro-5-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 17373768
(5R)-N-(2-ethylphenyl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7750888
5-ethyl-N-(5-ethyl-1H-pyrazol-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 115593720
5-ethyl-N-[2-(2-ethylanilino)-2-oxoethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 42905744
5-ethyl-N-(2-methoxyethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 42906010
5-ethyl-N-prop-2-enyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 60630751

Frequently Asked Questions

What is the IUPAC name of (5R)-5-ethyl-N-(3-iodophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The IUPAC name of (5R)-5-ethyl-N-(3-iodophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (CID 7928343) is (5R)-5-ethyl-N-(3-iodophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for (5R)-5-ethyl-N-(3-iodophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for (5R)-5-ethyl-N-(3-iodophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is CC[C@@H]1CCc2sc(C(=O)Nc3cccc(I)c3)cc2C1.
What is the InChIKey of (5R)-5-ethyl-N-(3-iodophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The InChIKey is HKMNYWCFMVYSNL-LLVKDONJSA-N. The full InChI is InChI=1S/C17H18INOS/c1-2-11-6-7-15-12(8-11)9-16(21-15)17(20)19-14-5-3-4-13(18)10-14/h3-5,9-11H,2,6-8H2,1H3,(H,19,20)/t11-/m1/s1.
What are the key properties of (5R)-5-ethyl-N-(3-iodophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
(5R)-5-ethyl-N-(3-iodophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide has a molecular weight of 411.31 g/mol, XLogP of 5.12, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-ethyl-N-(3-iodophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 7928343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).