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

C14H12N4O2S — CID 25137998

IUPAC5-[2-(3-aminophenyl)ethynyl]-2-(carbamoylamino)thiophene-3-carboxamide
SMILESNC(=O)Nc1sc(C#Cc2cccc(N)c2)cc1C(N)=O
InChIInChI=1S/C14H12N4O2S/c15-9-3-1-2-8(6-9)4-5-10-7-11(12(16)19)13(21-10)18-14(17)20/h1-3,6-7H,15H2,(H2,16,19)(H3,17,18,20)
InChIKeyXXEASVYOHKGAAD-UHFFFAOYSA-N
MW300.34 g/mol
LogP1.32
Rot. Bonds2

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

5-[2-(3-aminophenyl)ethynyl]-2-(carbamoylamino)thiophene-3-carboxamide (PubChem CID 25137998) has the molecular formula C14H12N4O2S and a molecular weight of 300.34 g/mol. Its IUPAC name is 5-[2-(3-aminophenyl)ethynyl]-2-(carbamoylamino)thiophene-3-carboxamide.

Molecular Properties

Compound Name5-[2-(3-aminophenyl)ethynyl]-2-(carbamoylamino)thiophene-3-carboxamide
PubChem CID25137998
Molecular FormulaC14H12N4O2S
Molecular Weight300.34 g/mol
Exact Mass300.07
IUPAC Name5-[2-(3-aminophenyl)ethynyl]-2-(carbamoylamino)thiophene-3-carboxamide
SMILESNC(=O)Nc1sc(C#Cc2cccc(N)c2)cc1C(N)=O
InChIInChI=1S/C14H12N4O2S/c15-9-3-1-2-8(6-9)4-5-10-7-11(12(16)19)13(21-10)18-14(17)20/h1-3,6-7H,15H2,(H2,16,19)(H3,17,18,20)
InChIKeyXXEASVYOHKGAAD-UHFFFAOYSA-N
XLogP1.32
TPSA124.23 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 51.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Tpca-1
CID 9903786
5-Phenyl-2-Ureidothiophene-3-Carboxamide
CID 6419765
3-(Carbamoylamino)-5-Phenylthiophene-2-Carboxamide
CID 10220851
1-(3-(Methylcarbamoyl)-5-phenylthiophen-2-yl)urea
CID 9878679
2-(Carbamoylamino)-5-[2-(thiophen-3-yl)ethynyl]thiophene-3-carboxamide
CID 25137988
2-(Carbamoylamino)-5-[2-(3-fluorophenyl)ethynyl]thiophene-3-carboxamide
CID 25137992
2-(Carbamoylamino)-5-[2-(2-fluorophenyl)ethynyl]thiophene-3-carboxamide
CID 25137993
2-(Carbamoylamino)-5-[2-(2-methylphenyl)ethynyl]thiophene-3-carboxamide
CID 25137995
5-[2-(3-Benzamidophenyl)ethynyl]-2-(carbamoylamino)thiophene-3-carboxamide
CID 25138002
2-(Carbamoylamino)-5-[2-(3-acetamidophenyl)ethynyl]thiophene-3-carboxamide
CID 25138003
2-(Carbamoylamino)-5-{2-[3-(2,2,2-trifluoroacetamido)phenyl]ethynyl}thiophene-3-carboxamide
CID 25138004
2-(Carbamoylamino)-5-[2-(3-methanesulfonamidophenyl)ethynyl]thiophene-3-carboxamide
CID 25138007

Frequently Asked Questions

What is the IUPAC name of 5-[2-(3-aminophenyl)ethynyl]-2-(carbamoylamino)thiophene-3-carboxamide?
The IUPAC name of 5-[2-(3-aminophenyl)ethynyl]-2-(carbamoylamino)thiophene-3-carboxamide (CID 25137998) is 5-[2-(3-aminophenyl)ethynyl]-2-(carbamoylamino)thiophene-3-carboxamide.
What is the SMILES notation for 5-[2-(3-aminophenyl)ethynyl]-2-(carbamoylamino)thiophene-3-carboxamide?
The canonical SMILES for 5-[2-(3-aminophenyl)ethynyl]-2-(carbamoylamino)thiophene-3-carboxamide is NC(=O)Nc1sc(C#Cc2cccc(N)c2)cc1C(N)=O.
What is the InChIKey of 5-[2-(3-aminophenyl)ethynyl]-2-(carbamoylamino)thiophene-3-carboxamide?
The InChIKey is XXEASVYOHKGAAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O2S/c15-9-3-1-2-8(6-9)4-5-10-7-11(12(16)19)13(21-10)18-14(17)20/h1-3,6-7H,15H2,(H2,16,19)(H3,17,18,20).
What are the key properties of 5-[2-(3-aminophenyl)ethynyl]-2-(carbamoylamino)thiophene-3-carboxamide?
5-[2-(3-aminophenyl)ethynyl]-2-(carbamoylamino)thiophene-3-carboxamide has a molecular weight of 300.34 g/mol, XLogP of 1.32, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3-aminophenyl)ethynyl]-2-(carbamoylamino)thiophene-3-carboxamide is sourced from PubChem (CID 25137998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).