3-chloro-N-[4-chloro-2-(4-hydroxybut-1-ynyl)phenyl]thiophene-2-carboxamide

C15H11Cl2NO2S — CID 81268460

IUPAC3-chloro-N-[4-chloro-2-(4-hydroxybut-1-ynyl)phenyl]thiophene-2-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1C#CCCO)c1sccc1Cl
InChIInChI=1S/C15H11Cl2NO2S/c16-11-4-5-13(10(9-11)3-1-2-7-19)18-15(20)14-12(17)6-8-21-14/h4-6,8-9,19H,2,7H2,(H,18,20)
InChIKeyTWWSWYTZVOENQU-UHFFFAOYSA-N
MW340.23 g/mol
LogP4.04
Rot. Bonds3

About 3-chloro-N-[4-chloro-2-(4-hydroxybut-1-ynyl)phenyl]thiophene-2-carboxamide

3-chloro-N-[4-chloro-2-(4-hydroxybut-1-ynyl)phenyl]thiophene-2-carboxamide (PubChem CID 81268460) has the molecular formula C15H11Cl2NO2S and a molecular weight of 340.23 g/mol. Its IUPAC name is 3-chloro-N-[4-chloro-2-(4-hydroxybut-1-ynyl)phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[4-chloro-2-(4-hydroxybut-1-ynyl)phenyl]thiophene-2-carboxamide
PubChem CID81268460
Molecular FormulaC15H11Cl2NO2S
Molecular Weight340.23 g/mol
Exact Mass338.99
IUPAC Name3-chloro-N-[4-chloro-2-(4-hydroxybut-1-ynyl)phenyl]thiophene-2-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1C#CCCO)c1sccc1Cl
InChIInChI=1S/C15H11Cl2NO2S/c16-11-4-5-13(10(9-11)3-1-2-7-19)18-15(20)14-12(17)6-8-21-14/h4-6,8-9,19H,2,7H2,(H,18,20)
InChIKeyTWWSWYTZVOENQU-UHFFFAOYSA-N
XLogP4.04
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.23
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-chloro-N-[4-chloro-2-(4-hydroxybut-1-ynyl)phenyl]thiophene-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

N-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]-3-chlorothiophene-2-carboxamide
CID 81270986
N-(2,4-dichlorophenyl)-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide
CID 63797772
N-[4-chloro-2-(4-hydroxybut-1-ynyl)phenyl]pyrimidine-5-carboxamide
CID 102922441
N-[4-chloro-2-(4-hydroxybut-1-ynyl)phenyl]-2-thiophen-2-ylacetamide
CID 81259481
N-[4-chloro-2-(4-hydroxybut-1-ynyl)phenyl]cyclopropanecarboxamide
CID 81263993
N-[2-(4-hydroxybut-1-ynyl)phenyl]-3-methylthiophene-2-carboxamide
CID 60803351
N-[4-chloro-2-(4-hydroxybut-1-ynyl)phenyl]-2-cyclopropylacetamide
CID 81263564
4-chloro-N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]benzamide
CID 81260265
N-(5-chloro-2-methylphenyl)-3-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide
CID 63798145
1-[4-chloro-2-(4-hydroxybut-1-ynyl)phenyl]-3-cyclobutylurea
CID 116658773
N-[2-(3-aminoprop-1-ynyl)-5-chlorophenyl]-3-methylthiophene-2-carboxamide
CID 81279963
N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-4-methylthiophene-3-carboxamide
CID 81263641

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[4-chloro-2-(4-hydroxybut-1-ynyl)phenyl]thiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[4-chloro-2-(4-hydroxybut-1-ynyl)phenyl]thiophene-2-carboxamide (CID 81268460) is 3-chloro-N-[4-chloro-2-(4-hydroxybut-1-ynyl)phenyl]thiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[4-chloro-2-(4-hydroxybut-1-ynyl)phenyl]thiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[4-chloro-2-(4-hydroxybut-1-ynyl)phenyl]thiophene-2-carboxamide is O=C(Nc1ccc(Cl)cc1C#CCCO)c1sccc1Cl.
What is the InChIKey of 3-chloro-N-[4-chloro-2-(4-hydroxybut-1-ynyl)phenyl]thiophene-2-carboxamide?
The InChIKey is TWWSWYTZVOENQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Cl2NO2S/c16-11-4-5-13(10(9-11)3-1-2-7-19)18-15(20)14-12(17)6-8-21-14/h4-6,8-9,19H,2,7H2,(H,18,20).
What are the key properties of 3-chloro-N-[4-chloro-2-(4-hydroxybut-1-ynyl)phenyl]thiophene-2-carboxamide?
3-chloro-N-[4-chloro-2-(4-hydroxybut-1-ynyl)phenyl]thiophene-2-carboxamide has a molecular weight of 340.23 g/mol, XLogP of 4.04, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[4-chloro-2-(4-hydroxybut-1-ynyl)phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 81268460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).