N-(4-cyanophenyl)-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide

C16H12N2O2S — CID 63797438

IUPACN-(4-cyanophenyl)-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide
SMILESN#Cc1ccc(NC(=O)c2sccc2C#CCCO)cc1
InChIInChI=1S/C16H12N2O2S/c17-11-12-4-6-14(7-5-12)18-16(20)15-13(8-10-21-15)3-1-2-9-19/h4-8,10,19H,2,9H2,(H,18,20)
InChIKeyDHWMQJJXMUEFIL-UHFFFAOYSA-N
MW296.35 g/mol
LogP2.61
Rot. Bonds3

About N-(4-cyanophenyl)-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide

N-(4-cyanophenyl)-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide (PubChem CID 63797438) has the molecular formula C16H12N2O2S and a molecular weight of 296.35 g/mol. Its IUPAC name is N-(4-cyanophenyl)-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-(4-cyanophenyl)-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide
PubChem CID63797438
Molecular FormulaC16H12N2O2S
Molecular Weight296.35 g/mol
Exact Mass296.06
IUPAC NameN-(4-cyanophenyl)-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide
SMILESN#Cc1ccc(NC(=O)c2sccc2C#CCCO)cc1
InChIInChI=1S/C16H12N2O2S/c17-11-12-4-6-14(7-5-12)18-16(20)15-13(8-10-21-15)3-1-2-9-19/h4-8,10,19H,2,9H2,(H,18,20)
InChIKeyDHWMQJJXMUEFIL-UHFFFAOYSA-N
XLogP2.61
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 52.61
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

3-(4-hydroxybut-1-ynyl)-N-pyridin-4-ylthiophene-2-carboxamide
CID 63797936
N-(3,5-difluorophenyl)-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide
CID 63796739
N-(3-cyanophenyl)-3-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide
CID 63798841
N-(3-fluoro-5-methylphenyl)-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide
CID 79046243
N-(4-carbamoylphenyl)-3-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide
CID 63797944
3-(4-hydroxybut-1-ynyl)-N-(thiatriazol-5-yl)thiophene-2-carboxamide
CID 114913782
N-(2,4-dichlorophenyl)-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide
CID 63797772
3-(4-hydroxybut-1-ynyl)-N-(2-methylpropyl)thiophene-2-carboxamide
CID 63797586
3-(4-hydroxybut-1-ynyl)-N-(6-methyl-2-pyridinyl)thiophene-2-carboxamide
CID 63796576
3-(4-hydroxybut-1-ynyl)-N-(3-methyl-1,2-oxazol-5-yl)thiophene-2-carboxamide
CID 55239540
3-(3-aminoprop-1-ynyl)-N-(2-chloro-4-cyanophenyl)thiophene-2-carboxamide
CID 107809730
N-(3,5-dimethylphenyl)-3-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide
CID 63797784

Frequently Asked Questions

What is the IUPAC name of N-(4-cyanophenyl)-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide?
The IUPAC name of N-(4-cyanophenyl)-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide (CID 63797438) is N-(4-cyanophenyl)-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide.
What is the SMILES notation for N-(4-cyanophenyl)-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide?
The canonical SMILES for N-(4-cyanophenyl)-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide is N#Cc1ccc(NC(=O)c2sccc2C#CCCO)cc1.
What is the InChIKey of N-(4-cyanophenyl)-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide?
The InChIKey is DHWMQJJXMUEFIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O2S/c17-11-12-4-6-14(7-5-12)18-16(20)15-13(8-10-21-15)3-1-2-9-19/h4-8,10,19H,2,9H2,(H,18,20).
What are the key properties of N-(4-cyanophenyl)-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide?
N-(4-cyanophenyl)-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide has a molecular weight of 296.35 g/mol, XLogP of 2.61, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyanophenyl)-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide is sourced from PubChem (CID 63797438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).