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

C15H10ClN3OS — CID 107809730

IUPAC3-(3-aminoprop-1-ynyl)-N-(2-chloro-4-cyanophenyl)thiophene-2-carboxamide
SMILESN#Cc1ccc(NC(=O)c2sccc2C#CCN)c(Cl)c1
InChIInChI=1S/C15H10ClN3OS/c16-12-8-10(9-18)3-4-13(12)19-15(20)14-11(2-1-6-17)5-7-21-14/h3-5,7-8H,6,17H2,(H,19,20)
InChIKeyVNCVHSJOFJLLON-UHFFFAOYSA-N
MW315.79 g/mol
LogP2.84
Rot. Bonds2

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

3-(3-aminoprop-1-ynyl)-N-(2-chloro-4-cyanophenyl)thiophene-2-carboxamide (PubChem CID 107809730) has the molecular formula C15H10ClN3OS and a molecular weight of 315.79 g/mol. Its IUPAC name is 3-(3-aminoprop-1-ynyl)-N-(2-chloro-4-cyanophenyl)thiophene-2-carboxamide.

Molecular Properties

Compound Name3-(3-aminoprop-1-ynyl)-N-(2-chloro-4-cyanophenyl)thiophene-2-carboxamide
PubChem CID107809730
Molecular FormulaC15H10ClN3OS
Molecular Weight315.79 g/mol
Exact Mass315.02
IUPAC Name3-(3-aminoprop-1-ynyl)-N-(2-chloro-4-cyanophenyl)thiophene-2-carboxamide
SMILESN#Cc1ccc(NC(=O)c2sccc2C#CCN)c(Cl)c1
InChIInChI=1S/C15H10ClN3OS/c16-12-8-10(9-18)3-4-13(12)19-15(20)14-11(2-1-6-17)5-7-21-14/h3-5,7-8H,6,17H2,(H,19,20)
InChIKeyVNCVHSJOFJLLON-UHFFFAOYSA-N
XLogP2.84
TPSA78.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.79
LogP ≤ 52.84
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-bromo-N-(2-chloro-4-cyanophenyl)thiophene-2-carboxamide
CID 103799691
N-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]-3-chlorothiophene-2-carboxamide
CID 81270986
N-(2,4-dichlorophenyl)-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide
CID 63797772
3-(3-aminoprop-1-ynyl)-N-[(3-cyanophenyl)methyl]thiophene-2-carboxamide
CID 63801283
3-(3-aminoprop-1-ynyl)-N-pyrimidin-2-ylthiophene-2-carboxamide
CID 63801441
3-(3-aminoprop-1-ynyl)-N-(3-chloro-5-fluorophenyl)thiophene-2-carboxamide
CID 107370246
3-chloro-N-(5-cyano-2-methylphenyl)thiophene-2-carboxamide
CID 80644972
3-(3-aminoprop-1-ynyl)-N-(5-chloro-2-pyridinyl)thiophene-2-carboxamide
CID 63800911
N-(3-cyanophenyl)-3-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide
CID 63798841
4-amino-N-(2-chloro-4-cyanophenyl)pyridine-2-carboxamide
CID 107810218
N-(4-cyanophenyl)-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide
CID 63797438
3-(3-aminoprop-1-ynyl)-N-(3,4-difluorophenyl)thiophene-2-carboxamide
CID 63799155

Frequently Asked Questions

What is the IUPAC name of 3-(3-aminoprop-1-ynyl)-N-(2-chloro-4-cyanophenyl)thiophene-2-carboxamide?
The IUPAC name of 3-(3-aminoprop-1-ynyl)-N-(2-chloro-4-cyanophenyl)thiophene-2-carboxamide (CID 107809730) is 3-(3-aminoprop-1-ynyl)-N-(2-chloro-4-cyanophenyl)thiophene-2-carboxamide.
What is the SMILES notation for 3-(3-aminoprop-1-ynyl)-N-(2-chloro-4-cyanophenyl)thiophene-2-carboxamide?
The canonical SMILES for 3-(3-aminoprop-1-ynyl)-N-(2-chloro-4-cyanophenyl)thiophene-2-carboxamide is N#Cc1ccc(NC(=O)c2sccc2C#CCN)c(Cl)c1.
What is the InChIKey of 3-(3-aminoprop-1-ynyl)-N-(2-chloro-4-cyanophenyl)thiophene-2-carboxamide?
The InChIKey is VNCVHSJOFJLLON-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClN3OS/c16-12-8-10(9-18)3-4-13(12)19-15(20)14-11(2-1-6-17)5-7-21-14/h3-5,7-8H,6,17H2,(H,19,20).
What are the key properties of 3-(3-aminoprop-1-ynyl)-N-(2-chloro-4-cyanophenyl)thiophene-2-carboxamide?
3-(3-aminoprop-1-ynyl)-N-(2-chloro-4-cyanophenyl)thiophene-2-carboxamide has a molecular weight of 315.79 g/mol, XLogP of 2.84, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminoprop-1-ynyl)-N-(2-chloro-4-cyanophenyl)thiophene-2-carboxamide is sourced from PubChem (CID 107809730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).