5-(3-aminoprop-1-ynyl)-N-(1H-imidazol-2-yl)thiophene-2-carboxamide

C11H10N4OS — CID 55213945

IUPAC5-(3-aminoprop-1-ynyl)-N-(1H-imidazol-2-yl)thiophene-2-carboxamide
SMILESNCC#Cc1ccc(C(=O)Nc2ncc[nH]2)s1
InChIInChI=1S/C11H10N4OS/c12-5-1-2-8-3-4-9(17-8)10(16)15-11-13-6-7-14-11/h3-4,6-7H,5,12H2,(H2,13,14,15,16)
InChIKeyWQNOGJQWTVOPPQ-UHFFFAOYSA-N
MW246.30 g/mol
LogP1.03
Rot. Bonds2

About 5-(3-aminoprop-1-ynyl)-N-(1H-imidazol-2-yl)thiophene-2-carboxamide

5-(3-aminoprop-1-ynyl)-N-(1H-imidazol-2-yl)thiophene-2-carboxamide (PubChem CID 55213945) has the molecular formula C11H10N4OS and a molecular weight of 246.30 g/mol. Its IUPAC name is 5-(3-aminoprop-1-ynyl)-N-(1H-imidazol-2-yl)thiophene-2-carboxamide.

Molecular Properties

Compound Name5-(3-aminoprop-1-ynyl)-N-(1H-imidazol-2-yl)thiophene-2-carboxamide
PubChem CID55213945
Molecular FormulaC11H10N4OS
Molecular Weight246.30 g/mol
Exact Mass246.06
IUPAC Name5-(3-aminoprop-1-ynyl)-N-(1H-imidazol-2-yl)thiophene-2-carboxamide
SMILESNCC#Cc1ccc(C(=O)Nc2ncc[nH]2)s1
InChIInChI=1S/C11H10N4OS/c12-5-1-2-8-3-4-9(17-8)10(16)15-11-13-6-7-14-11/h3-4,6-7H,5,12H2,(H2,13,14,15,16)
InChIKeyWQNOGJQWTVOPPQ-UHFFFAOYSA-N
XLogP1.03
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.30
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3-aminoprop-1-ynyl)-N-(1H-imidazol-2-yl)thiophene-2-carboxamide?
The IUPAC name of 5-(3-aminoprop-1-ynyl)-N-(1H-imidazol-2-yl)thiophene-2-carboxamide (CID 55213945) is 5-(3-aminoprop-1-ynyl)-N-(1H-imidazol-2-yl)thiophene-2-carboxamide.
What is the SMILES notation for 5-(3-aminoprop-1-ynyl)-N-(1H-imidazol-2-yl)thiophene-2-carboxamide?
The canonical SMILES for 5-(3-aminoprop-1-ynyl)-N-(1H-imidazol-2-yl)thiophene-2-carboxamide is NCC#Cc1ccc(C(=O)Nc2ncc[nH]2)s1.
What is the InChIKey of 5-(3-aminoprop-1-ynyl)-N-(1H-imidazol-2-yl)thiophene-2-carboxamide?
The InChIKey is WQNOGJQWTVOPPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4OS/c12-5-1-2-8-3-4-9(17-8)10(16)15-11-13-6-7-14-11/h3-4,6-7H,5,12H2,(H2,13,14,15,16).
What are the key properties of 5-(3-aminoprop-1-ynyl)-N-(1H-imidazol-2-yl)thiophene-2-carboxamide?
5-(3-aminoprop-1-ynyl)-N-(1H-imidazol-2-yl)thiophene-2-carboxamide has a molecular weight of 246.30 g/mol, XLogP of 1.03, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-aminoprop-1-ynyl)-N-(1H-imidazol-2-yl)thiophene-2-carboxamide is sourced from PubChem (CID 55213945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).