1-[(E)-3-(5-chloro-3-methyl-1-benzothiophen-2-yl)prop-2-enyl]imidazole

C15H13ClN2S — CID 22091596

IUPAC1-[(E)-3-(5-chloro-3-methyl-1-benzothiophen-2-yl)prop-2-enyl]imidazole
SMILESCc1c(/C=C/Cn2ccnc2)sc2ccc(Cl)cc12
InChIInChI=1S/C15H13ClN2S/c1-11-13-9-12(16)4-5-15(13)19-14(11)3-2-7-18-8-6-17-10-18/h2-6,8-10H,7H2,1H3/b3-2+
InChIKeyHIFSBBLFPRIEKJ-NSCUHMNNSA-N
MW288.80 g/mol
LogP4.77
Rot. Bonds3

About 1-[(E)-3-(5-chloro-3-methyl-1-benzothiophen-2-yl)prop-2-enyl]imidazole

1-[(E)-3-(5-chloro-3-methyl-1-benzothiophen-2-yl)prop-2-enyl]imidazole (PubChem CID 22091596) has the molecular formula C15H13ClN2S and a molecular weight of 288.80 g/mol. Its IUPAC name is 1-[(E)-3-(5-chloro-3-methyl-1-benzothiophen-2-yl)prop-2-enyl]imidazole.

Molecular Properties

Compound Name1-[(E)-3-(5-chloro-3-methyl-1-benzothiophen-2-yl)prop-2-enyl]imidazole
PubChem CID22091596
Molecular FormulaC15H13ClN2S
Molecular Weight288.80 g/mol
Exact Mass288.05
IUPAC Name1-[(E)-3-(5-chloro-3-methyl-1-benzothiophen-2-yl)prop-2-enyl]imidazole
SMILESCc1c(/C=C/Cn2ccnc2)sc2ccc(Cl)cc12
InChIInChI=1S/C15H13ClN2S/c1-11-13-9-12(16)4-5-15(13)19-14(11)3-2-7-18-8-6-17-10-18/h2-6,8-10H,7H2,1H3/b3-2+
InChIKeyHIFSBBLFPRIEKJ-NSCUHMNNSA-N
XLogP4.77
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.80
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-(5-chloro-3-methyl-1-benzothiophen-2-yl)prop-2-enyl]imidazole?
The IUPAC name of 1-[(E)-3-(5-chloro-3-methyl-1-benzothiophen-2-yl)prop-2-enyl]imidazole (CID 22091596) is 1-[(E)-3-(5-chloro-3-methyl-1-benzothiophen-2-yl)prop-2-enyl]imidazole.
What is the SMILES notation for 1-[(E)-3-(5-chloro-3-methyl-1-benzothiophen-2-yl)prop-2-enyl]imidazole?
The canonical SMILES for 1-[(E)-3-(5-chloro-3-methyl-1-benzothiophen-2-yl)prop-2-enyl]imidazole is Cc1c(/C=C/Cn2ccnc2)sc2ccc(Cl)cc12.
What is the InChIKey of 1-[(E)-3-(5-chloro-3-methyl-1-benzothiophen-2-yl)prop-2-enyl]imidazole?
The InChIKey is HIFSBBLFPRIEKJ-NSCUHMNNSA-N. The full InChI is InChI=1S/C15H13ClN2S/c1-11-13-9-12(16)4-5-15(13)19-14(11)3-2-7-18-8-6-17-10-18/h2-6,8-10H,7H2,1H3/b3-2+.
What are the key properties of 1-[(E)-3-(5-chloro-3-methyl-1-benzothiophen-2-yl)prop-2-enyl]imidazole?
1-[(E)-3-(5-chloro-3-methyl-1-benzothiophen-2-yl)prop-2-enyl]imidazole has a molecular weight of 288.80 g/mol, XLogP of 4.77, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-(5-chloro-3-methyl-1-benzothiophen-2-yl)prop-2-enyl]imidazole is sourced from PubChem (CID 22091596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).