5-[2-[3-[(3-aminobenzoyl)amino]phenyl]ethynyl]-2-(carbamoylamino)thiophene-3-carboxamide

C21H17N5O3S — CID 56663340

IUPAC5-[2-[3-[(3-aminobenzoyl)amino]phenyl]ethynyl]-2-(carbamoylamino)thiophene-3-carboxamide
SMILESNC(=O)Nc1sc(C#Cc2cccc(NC(=O)c3cccc(N)c3)c2)cc1C(N)=O
InChIInChI=1S/C21H17N5O3S/c22-14-5-2-4-13(10-14)19(28)25-15-6-1-3-12(9-15)7-8-16-11-17(18(23)27)20(30-16)26-21(24)29/h1-6,9-11H,22H2,(H2,23,27)(H,25,28)(H3,24,26,29)
InChIKeyGKCMBABUZMJUCY-UHFFFAOYSA-N
MW419.47 g/mol
LogP2.57
Rot. Bonds4

About 5-[2-[3-[(3-aminobenzoyl)amino]phenyl]ethynyl]-2-(carbamoylamino)thiophene-3-carboxamide

5-[2-[3-[(3-aminobenzoyl)amino]phenyl]ethynyl]-2-(carbamoylamino)thiophene-3-carboxamide (PubChem CID 56663340) has the molecular formula C21H17N5O3S and a molecular weight of 419.47 g/mol. Its IUPAC name is 5-[2-[3-[(3-aminobenzoyl)amino]phenyl]ethynyl]-2-(carbamoylamino)thiophene-3-carboxamide.

Molecular Properties

Compound Name5-[2-[3-[(3-aminobenzoyl)amino]phenyl]ethynyl]-2-(carbamoylamino)thiophene-3-carboxamide
PubChem CID56663340
Molecular FormulaC21H17N5O3S
Molecular Weight419.47 g/mol
Exact Mass419.11
IUPAC Name5-[2-[3-[(3-aminobenzoyl)amino]phenyl]ethynyl]-2-(carbamoylamino)thiophene-3-carboxamide
SMILESNC(=O)Nc1sc(C#Cc2cccc(NC(=O)c3cccc(N)c3)c2)cc1C(N)=O
InChIInChI=1S/C21H17N5O3S/c22-14-5-2-4-13(10-14)19(28)25-15-6-1-3-12(9-15)7-8-16-11-17(18(23)27)20(30-16)26-21(24)29/h1-6,9-11H,22H2,(H2,23,27)(H,25,28)(H3,24,26,29)
InChIKeyGKCMBABUZMJUCY-UHFFFAOYSA-N
XLogP2.57
TPSA153.33 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.47
LogP ≤ 52.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-Phenyl-2-Ureidothiophene-3-Carboxamide
CID 6419765
3-(Carbamoylamino)-5-Phenylthiophene-2-Carboxamide
CID 10220851
2-(Carbamoylamino)-5-[2-(3-fluorophenyl)ethynyl]thiophene-3-carboxamide
CID 25137992
2-(Carbamoylamino)-5-[2-(2-fluorophenyl)ethynyl]thiophene-3-carboxamide
CID 25137993
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
N-[2-(phenylcarbamoyl)phenyl]thiophene-2-carboxamide
CID 715970
N-phenyl-2-[(phenylacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 3119669
N-[(3-benzamidoanilino)-sulfanylidenemethyl]-2-thiophenecarboxamide
CID 1349192

Frequently Asked Questions

What is the IUPAC name of 5-[2-[3-[(3-aminobenzoyl)amino]phenyl]ethynyl]-2-(carbamoylamino)thiophene-3-carboxamide?
The IUPAC name of 5-[2-[3-[(3-aminobenzoyl)amino]phenyl]ethynyl]-2-(carbamoylamino)thiophene-3-carboxamide (CID 56663340) is 5-[2-[3-[(3-aminobenzoyl)amino]phenyl]ethynyl]-2-(carbamoylamino)thiophene-3-carboxamide.
What is the SMILES notation for 5-[2-[3-[(3-aminobenzoyl)amino]phenyl]ethynyl]-2-(carbamoylamino)thiophene-3-carboxamide?
The canonical SMILES for 5-[2-[3-[(3-aminobenzoyl)amino]phenyl]ethynyl]-2-(carbamoylamino)thiophene-3-carboxamide is NC(=O)Nc1sc(C#Cc2cccc(NC(=O)c3cccc(N)c3)c2)cc1C(N)=O.
What is the InChIKey of 5-[2-[3-[(3-aminobenzoyl)amino]phenyl]ethynyl]-2-(carbamoylamino)thiophene-3-carboxamide?
The InChIKey is GKCMBABUZMJUCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O3S/c22-14-5-2-4-13(10-14)19(28)25-15-6-1-3-12(9-15)7-8-16-11-17(18(23)27)20(30-16)26-21(24)29/h1-6,9-11H,22H2,(H2,23,27)(H,25,28)(H3,24,26,29).
What are the key properties of 5-[2-[3-[(3-aminobenzoyl)amino]phenyl]ethynyl]-2-(carbamoylamino)thiophene-3-carboxamide?
5-[2-[3-[(3-aminobenzoyl)amino]phenyl]ethynyl]-2-(carbamoylamino)thiophene-3-carboxamide has a molecular weight of 419.47 g/mol, XLogP of 2.57, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[3-[(3-aminobenzoyl)amino]phenyl]ethynyl]-2-(carbamoylamino)thiophene-3-carboxamide is sourced from PubChem (CID 56663340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).