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

C16H12N2O2S — CID 62981333

IUPACN-(4-cyanophenyl)-5-(3-hydroxyprop-1-ynyl)-N-methylthiophene-2-carboxamide
SMILESCN(C(=O)c1ccc(C#CCO)s1)c1ccc(C#N)cc1
InChIInChI=1S/C16H12N2O2S/c1-18(13-6-4-12(11-17)5-7-13)16(20)15-9-8-14(21-15)3-2-10-19/h4-9,19H,10H2,1H3
InChIKeyWIHNFJZHTQSKLR-UHFFFAOYSA-N
MW296.35 g/mol
LogP2.24
Rot. Bonds2

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

N-(4-cyanophenyl)-5-(3-hydroxyprop-1-ynyl)-N-methylthiophene-2-carboxamide (PubChem CID 62981333) has the molecular formula C16H12N2O2S and a molecular weight of 296.35 g/mol. Its IUPAC name is N-(4-cyanophenyl)-5-(3-hydroxyprop-1-ynyl)-N-methylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-(4-cyanophenyl)-5-(3-hydroxyprop-1-ynyl)-N-methylthiophene-2-carboxamide
PubChem CID62981333
Molecular FormulaC16H12N2O2S
Molecular Weight296.35 g/mol
Exact Mass296.06
IUPAC NameN-(4-cyanophenyl)-5-(3-hydroxyprop-1-ynyl)-N-methylthiophene-2-carboxamide
SMILESCN(C(=O)c1ccc(C#CCO)s1)c1ccc(C#N)cc1
InChIInChI=1S/C16H12N2O2S/c1-18(13-6-4-12(11-17)5-7-13)16(20)15-9-8-14(21-15)3-2-10-19/h4-9,19H,10H2,1H3
InChIKeyWIHNFJZHTQSKLR-UHFFFAOYSA-N
XLogP2.24
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-cyanophenyl)-N,5-dimethylthiophene-2-carboxamide
CID 55141574
5-(3-hydroxyprop-1-ynyl)-N-methyl-N-(2-methylpropyl)thiophene-2-carboxamide
CID 61075114
N-(5-cyano-2-methylphenyl)-5-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide
CID 62105815
N-[1-(dimethylamino)propan-2-yl]-N-ethyl-5-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide
CID 103190506
N-(4-cyanophenyl)-N-methyl-1,3-thiazole-5-carboxamide
CID 113290784
5-(3-hydroxyprop-1-ynyl)-N-methyl-N-[(3-methylphenyl)methyl]thiophene-2-carboxamide
CID 61411636
5-(3-hydroxyprop-1-ynyl)-N-methyl-N-(oxolan-3-yl)thiophene-2-carboxamide
CID 82748571
N-cyclohexyl-N-ethyl-5-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide
CID 61076880
N-(2,2-dimethylpropyl)-5-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide
CID 61167472
5-(3-hydroxyprop-1-ynyl)-N-methyl-N-(2-pyridin-2-ylethyl)thiophene-2-carboxamide
CID 61075111
5-(3-aminoprop-1-ynyl)-N-(3-methoxyphenyl)-N-methylthiophene-2-carboxamide
CID 62002532
2-bromo-N-(4-cyanophenyl)-N-methylacetamide
CID 63679745

Frequently Asked Questions

What is the IUPAC name of N-(4-cyanophenyl)-5-(3-hydroxyprop-1-ynyl)-N-methylthiophene-2-carboxamide?
The IUPAC name of N-(4-cyanophenyl)-5-(3-hydroxyprop-1-ynyl)-N-methylthiophene-2-carboxamide (CID 62981333) is N-(4-cyanophenyl)-5-(3-hydroxyprop-1-ynyl)-N-methylthiophene-2-carboxamide.
What is the SMILES notation for N-(4-cyanophenyl)-5-(3-hydroxyprop-1-ynyl)-N-methylthiophene-2-carboxamide?
The canonical SMILES for N-(4-cyanophenyl)-5-(3-hydroxyprop-1-ynyl)-N-methylthiophene-2-carboxamide is CN(C(=O)c1ccc(C#CCO)s1)c1ccc(C#N)cc1.
What is the InChIKey of N-(4-cyanophenyl)-5-(3-hydroxyprop-1-ynyl)-N-methylthiophene-2-carboxamide?
The InChIKey is WIHNFJZHTQSKLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O2S/c1-18(13-6-4-12(11-17)5-7-13)16(20)15-9-8-14(21-15)3-2-10-19/h4-9,19H,10H2,1H3.
What are the key properties of N-(4-cyanophenyl)-5-(3-hydroxyprop-1-ynyl)-N-methylthiophene-2-carboxamide?
N-(4-cyanophenyl)-5-(3-hydroxyprop-1-ynyl)-N-methylthiophene-2-carboxamide has a molecular weight of 296.35 g/mol, XLogP of 2.24, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyanophenyl)-5-(3-hydroxyprop-1-ynyl)-N-methylthiophene-2-carboxamide is sourced from PubChem (CID 62981333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).