5-[2-(3-acetamidophenyl)ethynyl]-2-(carbamoylamino)thiophene-3-carboxamide

C16H14N4O3S — CID 25138003

IUPAC5-[2-(3-acetamidophenyl)ethynyl]-2-(carbamoylamino)thiophene-3-carboxamide
SMILESCC(=O)Nc1cccc(C#Cc2cc(C(N)=O)c(NC(N)=O)s2)c1
InChIInChI=1S/C16H14N4O3S/c1-9(21)19-11-4-2-3-10(7-11)5-6-12-8-13(14(17)22)15(24-12)20-16(18)23/h2-4,7-8H,1H3,(H2,17,22)(H,19,21)(H3,18,20,23)
InChIKeyHEGHXFQNUDFZAU-UHFFFAOYSA-N
MW342.38 g/mol
LogP1.70
Rot. Bonds3

About 5-[2-(3-acetamidophenyl)ethynyl]-2-(carbamoylamino)thiophene-3-carboxamide

5-[2-(3-acetamidophenyl)ethynyl]-2-(carbamoylamino)thiophene-3-carboxamide (PubChem CID 25138003) has the molecular formula C16H14N4O3S and a molecular weight of 342.38 g/mol. Its IUPAC name is 5-[2-(3-acetamidophenyl)ethynyl]-2-(carbamoylamino)thiophene-3-carboxamide.

Molecular Properties

Compound Name5-[2-(3-acetamidophenyl)ethynyl]-2-(carbamoylamino)thiophene-3-carboxamide
PubChem CID25138003
Molecular FormulaC16H14N4O3S
Molecular Weight342.38 g/mol
Exact Mass342.08
IUPAC Name5-[2-(3-acetamidophenyl)ethynyl]-2-(carbamoylamino)thiophene-3-carboxamide
SMILESCC(=O)Nc1cccc(C#Cc2cc(C(N)=O)c(NC(N)=O)s2)c1
InChIInChI=1S/C16H14N4O3S/c1-9(21)19-11-4-2-3-10(7-11)5-6-12-8-13(14(17)22)15(24-12)20-16(18)23/h2-4,7-8H,1H3,(H2,17,22)(H,19,21)(H3,18,20,23)
InChIKeyHEGHXFQNUDFZAU-UHFFFAOYSA-N
XLogP1.70
TPSA127.31 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.38
LogP ≤ 51.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-[2-(3-acetamidophenyl)ethynyl]-2-(carbamoylamino)thiophene-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 6419765
CID 6419765
CID 10220851
CID 10220851
CID 9878679
CID 9878679
CID 25137992
CID 25137992
CID 25137993
CID 25137993
CID 25137995
CID 25137995
CID 25137998
CID 25137998
CID 25138002
CID 25138002
CID 25138004
CID 25138004
CID 25138007
CID 25138007
CID 9879057
CID 9879057
CID 9923895
CID 9923895

Frequently Asked Questions

What is the IUPAC name of 5-[2-(3-acetamidophenyl)ethynyl]-2-(carbamoylamino)thiophene-3-carboxamide?
The IUPAC name of 5-[2-(3-acetamidophenyl)ethynyl]-2-(carbamoylamino)thiophene-3-carboxamide (CID 25138003) is 5-[2-(3-acetamidophenyl)ethynyl]-2-(carbamoylamino)thiophene-3-carboxamide.
What is the SMILES notation for 5-[2-(3-acetamidophenyl)ethynyl]-2-(carbamoylamino)thiophene-3-carboxamide?
The canonical SMILES for 5-[2-(3-acetamidophenyl)ethynyl]-2-(carbamoylamino)thiophene-3-carboxamide is CC(=O)Nc1cccc(C#Cc2cc(C(N)=O)c(NC(N)=O)s2)c1.
What is the InChIKey of 5-[2-(3-acetamidophenyl)ethynyl]-2-(carbamoylamino)thiophene-3-carboxamide?
The InChIKey is HEGHXFQNUDFZAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O3S/c1-9(21)19-11-4-2-3-10(7-11)5-6-12-8-13(14(17)22)15(24-12)20-16(18)23/h2-4,7-8H,1H3,(H2,17,22)(H,19,21)(H3,18,20,23).
What are the key properties of 5-[2-(3-acetamidophenyl)ethynyl]-2-(carbamoylamino)thiophene-3-carboxamide?
5-[2-(3-acetamidophenyl)ethynyl]-2-(carbamoylamino)thiophene-3-carboxamide has a molecular weight of 342.38 g/mol, XLogP of 1.70, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3-acetamidophenyl)ethynyl]-2-(carbamoylamino)thiophene-3-carboxamide is sourced from PubChem (CID 25138003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).