3-(3-aminoprop-1-ynyl)-N-[(3-cyanophenyl)methyl]thiophene-2-carboxamide

C16H13N3OS — CID 63801283

IUPAC3-(3-aminoprop-1-ynyl)-N-[(3-cyanophenyl)methyl]thiophene-2-carboxamide
SMILESN#Cc1cccc(CNC(=O)c2sccc2C#CCN)c1
InChIInChI=1S/C16H13N3OS/c17-7-2-5-14-6-8-21-15(14)16(20)19-11-13-4-1-3-12(9-13)10-18/h1,3-4,6,8-9H,7,11,17H2,(H,19,20)
InChIKeyRLAYMUDJKGNELA-UHFFFAOYSA-N
MW295.37 g/mol
LogP1.86
Rot. Bonds3

About 3-(3-aminoprop-1-ynyl)-N-[(3-cyanophenyl)methyl]thiophene-2-carboxamide

3-(3-aminoprop-1-ynyl)-N-[(3-cyanophenyl)methyl]thiophene-2-carboxamide (PubChem CID 63801283) has the molecular formula C16H13N3OS and a molecular weight of 295.37 g/mol. Its IUPAC name is 3-(3-aminoprop-1-ynyl)-N-[(3-cyanophenyl)methyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name3-(3-aminoprop-1-ynyl)-N-[(3-cyanophenyl)methyl]thiophene-2-carboxamide
PubChem CID63801283
Molecular FormulaC16H13N3OS
Molecular Weight295.37 g/mol
Exact Mass295.08
IUPAC Name3-(3-aminoprop-1-ynyl)-N-[(3-cyanophenyl)methyl]thiophene-2-carboxamide
SMILESN#Cc1cccc(CNC(=O)c2sccc2C#CCN)c1
InChIInChI=1S/C16H13N3OS/c17-7-2-5-14-6-8-21-15(14)16(20)19-11-13-4-1-3-12(9-13)10-18/h1,3-4,6,8-9H,7,11,17H2,(H,19,20)
InChIKeyRLAYMUDJKGNELA-UHFFFAOYSA-N
XLogP1.86
TPSA78.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.37
LogP ≤ 51.86
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-(3-aminoprop-1-ynyl)-N-(thiophen-2-ylmethyl)thiophene-2-carboxamide
CID 63798987
N-[(3-chlorophenyl)methyl]-3-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide
CID 63796299
3-(3-aminoprop-1-ynyl)-N-(2-chloro-4-cyanophenyl)thiophene-2-carboxamide
CID 107809730
2-amino-N-[(3-cyanophenyl)methyl]-1,3-thiazole-4-carboxamide
CID 55115826
3-(3-hydroxyprop-1-ynyl)-N-[(3-methoxyphenyl)methyl]thiophene-2-carboxamide
CID 63798690
N-(2-amino-2-oxoethyl)-3-(3-aminoprop-1-ynyl)thiophene-2-carboxamide
CID 63800896
N-(3-cyanophenyl)-3-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide
CID 63798841
N-[(3-cyanophenyl)methyl]-2-thiophen-2-ylacetamide
CID 47162733
3-(3-aminoprop-1-ynyl)-N-(2,2-difluoroethyl)thiophene-2-carboxamide
CID 115408372
3-(3-aminoprop-1-ynyl)-N-butylthiophene-2-carboxamide
CID 63800208
3-(3-aminoprop-1-ynyl)-N-(1H-1,2,4-triazol-5-ylmethyl)thiophene-2-carboxamide
CID 64524354
3,5-diamino-N-[(3-cyanophenyl)methyl]benzamide
CID 61103321

Frequently Asked Questions

What is the IUPAC name of 3-(3-aminoprop-1-ynyl)-N-[(3-cyanophenyl)methyl]thiophene-2-carboxamide?
The IUPAC name of 3-(3-aminoprop-1-ynyl)-N-[(3-cyanophenyl)methyl]thiophene-2-carboxamide (CID 63801283) is 3-(3-aminoprop-1-ynyl)-N-[(3-cyanophenyl)methyl]thiophene-2-carboxamide.
What is the SMILES notation for 3-(3-aminoprop-1-ynyl)-N-[(3-cyanophenyl)methyl]thiophene-2-carboxamide?
The canonical SMILES for 3-(3-aminoprop-1-ynyl)-N-[(3-cyanophenyl)methyl]thiophene-2-carboxamide is N#Cc1cccc(CNC(=O)c2sccc2C#CCN)c1.
What is the InChIKey of 3-(3-aminoprop-1-ynyl)-N-[(3-cyanophenyl)methyl]thiophene-2-carboxamide?
The InChIKey is RLAYMUDJKGNELA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3OS/c17-7-2-5-14-6-8-21-15(14)16(20)19-11-13-4-1-3-12(9-13)10-18/h1,3-4,6,8-9H,7,11,17H2,(H,19,20).
What are the key properties of 3-(3-aminoprop-1-ynyl)-N-[(3-cyanophenyl)methyl]thiophene-2-carboxamide?
3-(3-aminoprop-1-ynyl)-N-[(3-cyanophenyl)methyl]thiophene-2-carboxamide has a molecular weight of 295.37 g/mol, XLogP of 1.86, 3 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-[(3-cyanophenyl)methyl]thiophene-2-carboxamide is sourced from PubChem (CID 63801283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).