N-(4-chloro-2-methylphenyl)-5-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide

C15H12ClNO2S — CID 61076895

IUPACN-(4-chloro-2-methylphenyl)-5-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide
SMILESCc1cc(Cl)ccc1NC(=O)c1ccc(C#CCO)s1
InChIInChI=1S/C15H12ClNO2S/c1-10-9-11(16)4-6-13(10)17-15(19)14-7-5-12(20-14)3-2-8-18/h4-7,9,18H,8H2,1H3,(H,17,19)
InChIKeyDNKMLSMAIQBVMF-UHFFFAOYSA-N
MW305.79 g/mol
LogP3.31
Rot. Bonds2

About N-(4-chloro-2-methylphenyl)-5-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide

N-(4-chloro-2-methylphenyl)-5-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide (PubChem CID 61076895) has the molecular formula C15H12ClNO2S and a molecular weight of 305.79 g/mol. Its IUPAC name is N-(4-chloro-2-methylphenyl)-5-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-(4-chloro-2-methylphenyl)-5-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide
PubChem CID61076895
Molecular FormulaC15H12ClNO2S
Molecular Weight305.79 g/mol
Exact Mass305.03
IUPAC NameN-(4-chloro-2-methylphenyl)-5-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide
SMILESCc1cc(Cl)ccc1NC(=O)c1ccc(C#CCO)s1
InChIInChI=1S/C15H12ClNO2S/c1-10-9-11(16)4-6-13(10)17-15(19)14-7-5-12(20-14)3-2-8-18/h4-7,9,18H,8H2,1H3,(H,17,19)
InChIKeyDNKMLSMAIQBVMF-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

5-chloro-N-(4-chloro-2-methylphenyl)thiophene-2-carboxamide
CID 17432904
5-[(4-chloro-2-methylphenyl)carbamoyl]thiophene-2-carboxylic acid
CID 43414411
N-(5-cyano-2-methylphenyl)-5-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide
CID 62105815
5-(3-aminoprop-1-ynyl)-N-(4-chloro-2-methylphenyl)-4-methylthiophene-2-carboxamide
CID 79977293
N-[2-(dimethylamino)phenyl]-5-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide
CID 106760628
4-chloro-N-[4-(3-hydroxyprop-1-ynyl)-2-methylphenyl]benzamide
CID 60804356
5-(3-hydroxyprop-1-ynyl)-N-(5-methyl-2-pyridinyl)thiophene-2-carboxamide
CID 61076351
4-amino-N-(4-chloro-2-methylphenyl)-5-methylthiophene-2-carboxamide
CID 61093919
N-(4-chlorophenyl)-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide
CID 79982137
N-[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]-5-methylthiophene-2-carboxamide
CID 60803489
N-(2,2-dimethylpropyl)-5-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide
CID 61167472
5-(3-hydroxyprop-1-ynyl)-N-(1,3,4-thiadiazol-2-yl)thiophene-2-carboxamide
CID 61075106

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-methylphenyl)-5-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide?
The IUPAC name of N-(4-chloro-2-methylphenyl)-5-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide (CID 61076895) is N-(4-chloro-2-methylphenyl)-5-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide.
What is the SMILES notation for N-(4-chloro-2-methylphenyl)-5-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide?
The canonical SMILES for N-(4-chloro-2-methylphenyl)-5-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide is Cc1cc(Cl)ccc1NC(=O)c1ccc(C#CCO)s1.
What is the InChIKey of N-(4-chloro-2-methylphenyl)-5-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide?
The InChIKey is DNKMLSMAIQBVMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClNO2S/c1-10-9-11(16)4-6-13(10)17-15(19)14-7-5-12(20-14)3-2-8-18/h4-7,9,18H,8H2,1H3,(H,17,19).
What are the key properties of N-(4-chloro-2-methylphenyl)-5-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide?
N-(4-chloro-2-methylphenyl)-5-(3-hydroxyprop-1-ynyl)thiophene-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-chloro-2-methylphenyl)-5-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide is sourced from PubChem (CID 61076895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).