N-(4-chlorophenyl)-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide

C15H12ClNO2S — CID 79982137

IUPACN-(4-chlorophenyl)-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide
SMILESCc1cc(C(=O)Nc2ccc(Cl)cc2)sc1C#CCO
InChIInChI=1S/C15H12ClNO2S/c1-10-9-14(20-13(10)3-2-8-18)15(19)17-12-6-4-11(16)5-7-12/h4-7,9,18H,8H2,1H3,(H,17,19)
InChIKeyXJRAUMZDJPSPEJ-UHFFFAOYSA-N
MW305.79 g/mol
LogP3.31
Rot. Bonds2

About N-(4-chlorophenyl)-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide

N-(4-chlorophenyl)-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide (PubChem CID 79982137) has the molecular formula C15H12ClNO2S and a molecular weight of 305.79 g/mol. Its IUPAC name is N-(4-chlorophenyl)-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide
PubChem CID79982137
Molecular FormulaC15H12ClNO2S
Molecular Weight305.79 g/mol
Exact Mass305.03
IUPAC NameN-(4-chlorophenyl)-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide
SMILESCc1cc(C(=O)Nc2ccc(Cl)cc2)sc1C#CCO
InChIInChI=1S/C15H12ClNO2S/c1-10-9-14(20-13(10)3-2-8-18)15(19)17-12-6-4-11(16)5-7-12/h4-7,9,18H,8H2,1H3,(H,17,19)
InChIKeyXJRAUMZDJPSPEJ-UHFFFAOYSA-N
XLogP3.31
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.79
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3,5-difluorophenyl)-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide
CID 79976218
N-(2,6-dimethylphenyl)-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide
CID 79976223
5-(3-hydroxyprop-1-ynyl)-4-methyl-N-(1,2-oxazol-4-yl)thiophene-2-carboxamide
CID 79989757
5-(3-aminoprop-1-ynyl)-N-(3,4-dichlorophenyl)-4-methylthiophene-2-carboxamide
CID 79976889
5-(3-aminoprop-1-ynyl)-N-(4-chloro-2-methylphenyl)-4-methylthiophene-2-carboxamide
CID 79977293
5-(3-aminoprop-1-ynyl)-N-(3-fluoro-4-methylphenyl)-4-methylthiophene-2-carboxamide
CID 79977854
N-[2-(5-chlorothiophen-2-yl)ethyl]-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide
CID 106042012
5-(3-aminoprop-1-ynyl)-N-(3-chloro-5-fluorophenyl)-4-methylthiophene-2-carboxamide
CID 107370249
N-(2,2-difluoroethyl)-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide
CID 113303985
5-(3-aminoprop-1-ynyl)-N-(3-chloro-2-methylphenyl)-4-methylthiophene-2-carboxamide
CID 79976616
5-(3-hydroxyprop-1-ynyl)-4-methyl-N-(2,4,4-trimethylpentan-2-yl)thiophene-2-carboxamide
CID 79978044
N-[2-(ethylamino)-2-oxoethyl]-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide
CID 79982217

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide?
The IUPAC name of N-(4-chlorophenyl)-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide (CID 79982137) is N-(4-chlorophenyl)-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide.
What is the SMILES notation for N-(4-chlorophenyl)-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide?
The canonical SMILES for N-(4-chlorophenyl)-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide is Cc1cc(C(=O)Nc2ccc(Cl)cc2)sc1C#CCO.
What is the InChIKey of N-(4-chlorophenyl)-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide?
The InChIKey is XJRAUMZDJPSPEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClNO2S/c1-10-9-14(20-13(10)3-2-8-18)15(19)17-12-6-4-11(16)5-7-12/h4-7,9,18H,8H2,1H3,(H,17,19).
What are the key properties of N-(4-chlorophenyl)-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide?
N-(4-chlorophenyl)-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide has a molecular weight of 305.79 g/mol, XLogP of 3.31, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide is sourced from PubChem (CID 79982137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).