1-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-3-cyclopropylimidazol-2-one

C14H15N3OS — CID 80582042

IUPAC1-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-3-cyclopropylimidazol-2-one
SMILESNCC#Cc1csc(Cn2ccn(C3CC3)c2=O)c1
InChIInChI=1S/C14H15N3OS/c15-5-1-2-11-8-13(19-10-11)9-16-6-7-17(14(16)18)12-3-4-12/h6-8,10,12H,3-5,9,15H2
InChIKeyFMFPBVLVDLPWKG-UHFFFAOYSA-N
MW273.36 g/mol
LogP1.40
Rot. Bonds3

About 1-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-3-cyclopropylimidazol-2-one

1-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-3-cyclopropylimidazol-2-one (PubChem CID 80582042) has the molecular formula C14H15N3OS and a molecular weight of 273.36 g/mol. Its IUPAC name is 1-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-3-cyclopropylimidazol-2-one.

Molecular Properties

Compound Name1-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-3-cyclopropylimidazol-2-one
PubChem CID80582042
Molecular FormulaC14H15N3OS
Molecular Weight273.36 g/mol
Exact Mass273.09
IUPAC Name1-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-3-cyclopropylimidazol-2-one
SMILESNCC#Cc1csc(Cn2ccn(C3CC3)c2=O)c1
InChIInChI=1S/C14H15N3OS/c15-5-1-2-11-8-13(19-10-11)9-16-6-7-17(14(16)18)12-3-4-12/h6-8,10,12H,3-5,9,15H2
InChIKeyFMFPBVLVDLPWKG-UHFFFAOYSA-N
XLogP1.40
TPSA52.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.36
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 1-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-3-cyclopropylimidazol-2-one?
The IUPAC name of 1-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-3-cyclopropylimidazol-2-one (CID 80582042) is 1-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-3-cyclopropylimidazol-2-one.
What is the SMILES notation for 1-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-3-cyclopropylimidazol-2-one?
The canonical SMILES for 1-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-3-cyclopropylimidazol-2-one is NCC#Cc1csc(Cn2ccn(C3CC3)c2=O)c1.
What is the InChIKey of 1-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-3-cyclopropylimidazol-2-one?
The InChIKey is FMFPBVLVDLPWKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3OS/c15-5-1-2-11-8-13(19-10-11)9-16-6-7-17(14(16)18)12-3-4-12/h6-8,10,12H,3-5,9,15H2.
What are the key properties of 1-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-3-cyclopropylimidazol-2-one?
1-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-3-cyclopropylimidazol-2-one has a molecular weight of 273.36 g/mol, XLogP of 1.40, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-3-cyclopropylimidazol-2-one is sourced from PubChem (CID 80582042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).