(2-bromophenyl)methyl (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate

C18H12BrClO2S — CID 7721545

IUPAC(2-bromophenyl)methyl (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate
SMILESO=C(/C=C/c1sc2ccccc2c1Cl)OCc1ccccc1Br
InChIInChI=1S/C18H12BrClO2S/c19-14-7-3-1-5-12(14)11-22-17(21)10-9-16-18(20)13-6-2-4-8-15(13)23-16/h1-10H,11H2/b10-9+
InChIKeyBQFPKBNTBNAURR-MDZDMXLPSA-N
MW407.72 g/mol
LogP6.07
Rot. Bonds4

About (2-bromophenyl)methyl (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate

(2-bromophenyl)methyl (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate (PubChem CID 7721545) has the molecular formula C18H12BrClO2S and a molecular weight of 407.72 g/mol. Its IUPAC name is (2-bromophenyl)methyl (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate.

Molecular Properties

Compound Name(2-bromophenyl)methyl (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate
PubChem CID7721545
Molecular FormulaC18H12BrClO2S
Molecular Weight407.72 g/mol
Exact Mass405.94
IUPAC Name(2-bromophenyl)methyl (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate
SMILESO=C(/C=C/c1sc2ccccc2c1Cl)OCc1ccccc1Br
InChIInChI=1S/C18H12BrClO2S/c19-14-7-3-1-5-12(14)11-22-17(21)10-9-16-18(20)13-6-2-4-8-15(13)23-16/h1-10H,11H2/b10-9+
InChIKeyBQFPKBNTBNAURR-MDZDMXLPSA-N
XLogP6.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.72
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4-methylsulfanylphenyl)methyl (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate
CID 7721548
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate
CID 8835306
[2-(3-methylbutan-2-ylamino)-2-oxoethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate
CID 43032018
(1-propyltetrazol-5-yl)methyl (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate
CID 8632079
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate
CID 7721476
[2-(4-acetamidophenyl)-2-oxoethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate
CID 8835359
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate
CID 7721460
[2-oxo-2-(propylcarbamoylamino)ethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate
CID 7721516
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate
CID 27748297
[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate
CID 7721555
[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate
CID 27748301
[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate
CID 7721445

Frequently Asked Questions

What is the IUPAC name of (2-bromophenyl)methyl (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate?
The IUPAC name of (2-bromophenyl)methyl (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate (CID 7721545) is (2-bromophenyl)methyl (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate.
What is the SMILES notation for (2-bromophenyl)methyl (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate?
The canonical SMILES for (2-bromophenyl)methyl (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate is O=C(/C=C/c1sc2ccccc2c1Cl)OCc1ccccc1Br.
What is the InChIKey of (2-bromophenyl)methyl (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate?
The InChIKey is BQFPKBNTBNAURR-MDZDMXLPSA-N. The full InChI is InChI=1S/C18H12BrClO2S/c19-14-7-3-1-5-12(14)11-22-17(21)10-9-16-18(20)13-6-2-4-8-15(13)23-16/h1-10H,11H2/b10-9+.
What are the key properties of (2-bromophenyl)methyl (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate?
(2-bromophenyl)methyl (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate has a molecular weight of 407.72 g/mol, XLogP of 6.07, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromophenyl)methyl (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate is sourced from PubChem (CID 7721545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).