1-(5-bromothiophen-2-yl)ethyl propanimidate

C9H12BrNOS — CID 71431405

IUPAC1-(5-bromothiophen-2-yl)ethyl propanimidate
SMILES[H]/N=C(\CC)OC(C)c1ccc(Br)s1
InChIInChI=1S/C9H12BrNOS/c1-3-9(11)12-6(2)7-4-5-8(10)13-7/h4-6,11H,3H2,1-2H3/b11-9+
InChIKeyBQBKOPBABVIBCV-PKNBQFBNSA-N
MW262.17 g/mol
LogP3.98
Rot. Bonds3

About 1-(5-bromothiophen-2-yl)ethyl propanimidate

1-(5-bromothiophen-2-yl)ethyl propanimidate (PubChem CID 71431405) has the molecular formula C9H12BrNOS and a molecular weight of 262.17 g/mol. Its IUPAC name is 1-(5-bromothiophen-2-yl)ethyl propanimidate.

Molecular Properties

Compound Name1-(5-bromothiophen-2-yl)ethyl propanimidate
PubChem CID71431405
Molecular FormulaC9H12BrNOS
Molecular Weight262.17 g/mol
Exact Mass260.98
IUPAC Name1-(5-bromothiophen-2-yl)ethyl propanimidate
SMILES[H]/N=C(\CC)OC(C)c1ccc(Br)s1
InChIInChI=1S/C9H12BrNOS/c1-3-9(11)12-6(2)7-4-5-8(10)13-7/h4-6,11H,3H2,1-2H3/b11-9+
InChIKeyBQBKOPBABVIBCV-PKNBQFBNSA-N
XLogP3.98
TPSA33.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.17
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(5-bromothiophen-2-yl)ethyl propanimidate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromothiophen-2-yl)ethyl propanimidate?
The IUPAC name of 1-(5-bromothiophen-2-yl)ethyl propanimidate (CID 71431405) is 1-(5-bromothiophen-2-yl)ethyl propanimidate.
What is the SMILES notation for 1-(5-bromothiophen-2-yl)ethyl propanimidate?
The canonical SMILES for 1-(5-bromothiophen-2-yl)ethyl propanimidate is [H]/N=C(\CC)OC(C)c1ccc(Br)s1.
What is the InChIKey of 1-(5-bromothiophen-2-yl)ethyl propanimidate?
The InChIKey is BQBKOPBABVIBCV-PKNBQFBNSA-N. The full InChI is InChI=1S/C9H12BrNOS/c1-3-9(11)12-6(2)7-4-5-8(10)13-7/h4-6,11H,3H2,1-2H3/b11-9+.
What are the key properties of 1-(5-bromothiophen-2-yl)ethyl propanimidate?
1-(5-bromothiophen-2-yl)ethyl propanimidate has a molecular weight of 262.17 g/mol, XLogP of 3.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromothiophen-2-yl)ethyl propanimidate is sourced from PubChem (CID 71431405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).