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

C15H13N3O2S — CID 25137995

IUPAC2-(carbamoylamino)-5-[2-(2-methylphenyl)ethynyl]thiophene-3-carboxamide
SMILESCc1ccccc1C#Cc1cc(C(N)=O)c(NC(N)=O)s1
InChIInChI=1S/C15H13N3O2S/c1-9-4-2-3-5-10(9)6-7-11-8-12(13(16)19)14(21-11)18-15(17)20/h2-5,8H,1H3,(H2,16,19)(H3,17,18,20)
InChIKeyXDSCRUSYFUOSQF-UHFFFAOYSA-N
MW299.36 g/mol
LogP2.05
Rot. Bonds2

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

2-(carbamoylamino)-5-[2-(2-methylphenyl)ethynyl]thiophene-3-carboxamide (PubChem CID 25137995) has the molecular formula C15H13N3O2S and a molecular weight of 299.36 g/mol. Its IUPAC name is 2-(carbamoylamino)-5-[2-(2-methylphenyl)ethynyl]thiophene-3-carboxamide.

Molecular Properties

Compound Name2-(carbamoylamino)-5-[2-(2-methylphenyl)ethynyl]thiophene-3-carboxamide
PubChem CID25137995
Molecular FormulaC15H13N3O2S
Molecular Weight299.36 g/mol
Exact Mass299.07
IUPAC Name2-(carbamoylamino)-5-[2-(2-methylphenyl)ethynyl]thiophene-3-carboxamide
SMILESCc1ccccc1C#Cc1cc(C(N)=O)c(NC(N)=O)s1
InChIInChI=1S/C15H13N3O2S/c1-9-4-2-3-5-10(9)6-7-11-8-12(13(16)19)14(21-11)18-15(17)20/h2-5,8H,1H3,(H2,16,19)(H3,17,18,20)
InChIKeyXDSCRUSYFUOSQF-UHFFFAOYSA-N
XLogP2.05
TPSA98.21 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.36
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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
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-cyclopropylethynyl)thiophene-3-carboxamide
CID 25137997
5-[2-(3-Aminophenyl)ethynyl]-2-(carbamoylamino)thiophene-3-carboxamide
CID 25137998
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 2-(carbamoylamino)-5-[2-(2-methylphenyl)ethynyl]thiophene-3-carboxamide?
The IUPAC name of 2-(carbamoylamino)-5-[2-(2-methylphenyl)ethynyl]thiophene-3-carboxamide (CID 25137995) is 2-(carbamoylamino)-5-[2-(2-methylphenyl)ethynyl]thiophene-3-carboxamide.
What is the SMILES notation for 2-(carbamoylamino)-5-[2-(2-methylphenyl)ethynyl]thiophene-3-carboxamide?
The canonical SMILES for 2-(carbamoylamino)-5-[2-(2-methylphenyl)ethynyl]thiophene-3-carboxamide is Cc1ccccc1C#Cc1cc(C(N)=O)c(NC(N)=O)s1.
What is the InChIKey of 2-(carbamoylamino)-5-[2-(2-methylphenyl)ethynyl]thiophene-3-carboxamide?
The InChIKey is XDSCRUSYFUOSQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O2S/c1-9-4-2-3-5-10(9)6-7-11-8-12(13(16)19)14(21-11)18-15(17)20/h2-5,8H,1H3,(H2,16,19)(H3,17,18,20).
What are the key properties of 2-(carbamoylamino)-5-[2-(2-methylphenyl)ethynyl]thiophene-3-carboxamide?
2-(carbamoylamino)-5-[2-(2-methylphenyl)ethynyl]thiophene-3-carboxamide has a molecular weight of 299.36 g/mol, XLogP of 2.05, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(carbamoylamino)-5-[2-(2-methylphenyl)ethynyl]thiophene-3-carboxamide is sourced from PubChem (CID 25137995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).