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

C16H12N2O2S — CID 62105815

IUPACN-(5-cyano-2-methylphenyl)-5-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide
SMILESCc1ccc(C#N)cc1NC(=O)c1ccc(C#CCO)s1
InChIInChI=1S/C16H12N2O2S/c1-11-4-5-12(10-17)9-14(11)18-16(20)15-7-6-13(21-15)3-2-8-19/h4-7,9,19H,8H2,1H3,(H,18,20)
InChIKeyCBPCNMNZAVKLAB-UHFFFAOYSA-N
MW296.35 g/mol
LogP2.52
Rot. Bonds2

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

N-(5-cyano-2-methylphenyl)-5-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide (PubChem CID 62105815) has the molecular formula C16H12N2O2S and a molecular weight of 296.35 g/mol. Its IUPAC name is N-(5-cyano-2-methylphenyl)-5-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-(5-cyano-2-methylphenyl)-5-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide
PubChem CID62105815
Molecular FormulaC16H12N2O2S
Molecular Weight296.35 g/mol
Exact Mass296.06
IUPAC NameN-(5-cyano-2-methylphenyl)-5-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide
SMILESCc1ccc(C#N)cc1NC(=O)c1ccc(C#CCO)s1
InChIInChI=1S/C16H12N2O2S/c1-11-4-5-12(10-17)9-14(11)18-16(20)15-7-6-13(21-15)3-2-8-19/h4-7,9,19H,8H2,1H3,(H,18,20)
InChIKeyCBPCNMNZAVKLAB-UHFFFAOYSA-N
XLogP2.52
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]-5-methylthiophene-2-carboxamide
CID 60803489
5-chloro-N-(5-cyano-2-methylphenyl)thiophene-2-carboxamide
CID 55037313
N-(4-chloro-2-methylphenyl)-5-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide
CID 61076895
N-[2-(dimethylamino)phenyl]-5-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide
CID 106760628
2,6-dichloro-N-(5-cyano-2-methylphenyl)benzamide
CID 62105070
N-[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]-4-methylbenzamide
CID 60805079
N-(4-cyanophenyl)-5-(3-hydroxyprop-1-ynyl)-N-methylthiophene-2-carboxamide
CID 62981333
5-(3-hydroxyprop-1-ynyl)-N-(5-methyl-2-pyridinyl)thiophene-2-carboxamide
CID 61076351
N-(5-cyano-2-methylphenyl)-2,6-difluoro-3-methylbenzamide
CID 82797664
N-[2-ethyl-4-(3-hydroxyprop-1-ynyl)phenyl]-5-methylthiophene-2-carboxamide
CID 81287512
5-(3-hydroxyprop-1-ynyl)-N-(1H-pyrazol-4-yl)thiophene-2-carboxamide
CID 61075453
N-(2,2-dimethylpropyl)-5-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide
CID 61167472

Frequently Asked Questions

What is the IUPAC name of N-(5-cyano-2-methylphenyl)-5-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide?
The IUPAC name of N-(5-cyano-2-methylphenyl)-5-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide (CID 62105815) is N-(5-cyano-2-methylphenyl)-5-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide.
What is the SMILES notation for N-(5-cyano-2-methylphenyl)-5-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide?
The canonical SMILES for N-(5-cyano-2-methylphenyl)-5-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide is Cc1ccc(C#N)cc1NC(=O)c1ccc(C#CCO)s1.
What is the InChIKey of N-(5-cyano-2-methylphenyl)-5-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide?
The InChIKey is CBPCNMNZAVKLAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O2S/c1-11-4-5-12(10-17)9-14(11)18-16(20)15-7-6-13(21-15)3-2-8-19/h4-7,9,19H,8H2,1H3,(H,18,20).
What are the key properties of N-(5-cyano-2-methylphenyl)-5-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide?
N-(5-cyano-2-methylphenyl)-5-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide has a molecular weight of 296.35 g/mol, XLogP of 2.52, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-cyano-2-methylphenyl)-5-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide is sourced from PubChem (CID 62105815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).