(E)-2-[5-(4-chlorophenyl)-2-methylthiophen-3-yl]ethenamine

C13H12ClNS — CID 143903014

IUPAC(E)-2-[5-(4-chlorophenyl)-2-methylthiophen-3-yl]ethenamine
SMILESCc1sc(-c2ccc(Cl)cc2)cc1/C=C/N
InChIInChI=1S/C13H12ClNS/c1-9-11(6-7-15)8-13(16-9)10-2-4-12(14)5-3-10/h2-8H,15H2,1H3/b7-6+
InChIKeyYXMMOYLMWSRMNU-VOTSOKGWSA-N
MW249.77 g/mol
LogP4.31
Rot. Bonds2

About (E)-2-[5-(4-chlorophenyl)-2-methylthiophen-3-yl]ethenamine

(E)-2-[5-(4-chlorophenyl)-2-methylthiophen-3-yl]ethenamine (PubChem CID 143903014) has the molecular formula C13H12ClNS and a molecular weight of 249.77 g/mol. Its IUPAC name is (E)-2-[5-(4-chlorophenyl)-2-methylthiophen-3-yl]ethenamine.

Molecular Properties

Compound Name(E)-2-[5-(4-chlorophenyl)-2-methylthiophen-3-yl]ethenamine
PubChem CID143903014
Molecular FormulaC13H12ClNS
Molecular Weight249.77 g/mol
Exact Mass249.04
IUPAC Name(E)-2-[5-(4-chlorophenyl)-2-methylthiophen-3-yl]ethenamine
SMILESCc1sc(-c2ccc(Cl)cc2)cc1/C=C/N
InChIInChI=1S/C13H12ClNS/c1-9-11(6-7-15)8-13(16-9)10-2-4-12(14)5-3-10/h2-8H,15H2,1H3/b7-6+
InChIKeyYXMMOYLMWSRMNU-VOTSOKGWSA-N
XLogP4.31
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.77
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (E)-2-[5-(4-chlorophenyl)-2-methylthiophen-3-yl]ethenamine?
The IUPAC name of (E)-2-[5-(4-chlorophenyl)-2-methylthiophen-3-yl]ethenamine (CID 143903014) is (E)-2-[5-(4-chlorophenyl)-2-methylthiophen-3-yl]ethenamine.
What is the SMILES notation for (E)-2-[5-(4-chlorophenyl)-2-methylthiophen-3-yl]ethenamine?
The canonical SMILES for (E)-2-[5-(4-chlorophenyl)-2-methylthiophen-3-yl]ethenamine is Cc1sc(-c2ccc(Cl)cc2)cc1/C=C/N.
What is the InChIKey of (E)-2-[5-(4-chlorophenyl)-2-methylthiophen-3-yl]ethenamine?
The InChIKey is YXMMOYLMWSRMNU-VOTSOKGWSA-N. The full InChI is InChI=1S/C13H12ClNS/c1-9-11(6-7-15)8-13(16-9)10-2-4-12(14)5-3-10/h2-8H,15H2,1H3/b7-6+.
What are the key properties of (E)-2-[5-(4-chlorophenyl)-2-methylthiophen-3-yl]ethenamine?
(E)-2-[5-(4-chlorophenyl)-2-methylthiophen-3-yl]ethenamine has a molecular weight of 249.77 g/mol, XLogP of 4.31, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[5-(4-chlorophenyl)-2-methylthiophen-3-yl]ethenamine is sourced from PubChem (CID 143903014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).