ethyl 1-(thiophen-3-ylmethyl)imidazole-2-carboximidate

C11H13N3OS — CID 21272620

IUPACethyl 1-(thiophen-3-ylmethyl)imidazole-2-carboximidate
SMILES[H]/N=C(\OCC)c1nccn1Cc1ccsc1
InChIInChI=1S/C11H13N3OS/c1-2-15-10(12)11-13-4-5-14(11)7-9-3-6-16-8-9/h3-6,8,12H,2,7H2,1H3/b12-10-
InChIKeyWCRMFKOPPYGSRT-BENRWUELSA-N
MW235.31 g/mol
LogP2.35
Rot. Bonds4

About ethyl 1-(thiophen-3-ylmethyl)imidazole-2-carboximidate

ethyl 1-(thiophen-3-ylmethyl)imidazole-2-carboximidate (PubChem CID 21272620) has the molecular formula C11H13N3OS and a molecular weight of 235.31 g/mol. Its IUPAC name is ethyl 1-(thiophen-3-ylmethyl)imidazole-2-carboximidate.

Molecular Properties

Compound Nameethyl 1-(thiophen-3-ylmethyl)imidazole-2-carboximidate
PubChem CID21272620
Molecular FormulaC11H13N3OS
Molecular Weight235.31 g/mol
Exact Mass235.08
IUPAC Nameethyl 1-(thiophen-3-ylmethyl)imidazole-2-carboximidate
SMILES[H]/N=C(\OCC)c1nccn1Cc1ccsc1
InChIInChI=1S/C11H13N3OS/c1-2-15-10(12)11-13-4-5-14(11)7-9-3-6-16-8-9/h3-6,8,12H,2,7H2,1H3/b12-10-
InChIKeyWCRMFKOPPYGSRT-BENRWUELSA-N
XLogP2.35
TPSA50.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(thiophen-3-ylmethyl)imidazole-2-carboximidate?
The IUPAC name of ethyl 1-(thiophen-3-ylmethyl)imidazole-2-carboximidate (CID 21272620) is ethyl 1-(thiophen-3-ylmethyl)imidazole-2-carboximidate.
What is the SMILES notation for ethyl 1-(thiophen-3-ylmethyl)imidazole-2-carboximidate?
The canonical SMILES for ethyl 1-(thiophen-3-ylmethyl)imidazole-2-carboximidate is [H]/N=C(\OCC)c1nccn1Cc1ccsc1.
What is the InChIKey of ethyl 1-(thiophen-3-ylmethyl)imidazole-2-carboximidate?
The InChIKey is WCRMFKOPPYGSRT-BENRWUELSA-N. The full InChI is InChI=1S/C11H13N3OS/c1-2-15-10(12)11-13-4-5-14(11)7-9-3-6-16-8-9/h3-6,8,12H,2,7H2,1H3/b12-10-.
What are the key properties of ethyl 1-(thiophen-3-ylmethyl)imidazole-2-carboximidate?
ethyl 1-(thiophen-3-ylmethyl)imidazole-2-carboximidate has a molecular weight of 235.31 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(thiophen-3-ylmethyl)imidazole-2-carboximidate is sourced from PubChem (CID 21272620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).