(3-chloro-1-benzothiophen-2-yl)methyl (E)-3-quinolin-8-ylprop-2-enoate

C21H14ClNO2S — CID 18286779

IUPAC(3-chloro-1-benzothiophen-2-yl)methyl (E)-3-quinolin-8-ylprop-2-enoate
SMILESO=C(/C=C/c1cccc2cccnc12)OCc1sc2ccccc2c1Cl
InChIInChI=1S/C21H14ClNO2S/c22-20-16-8-1-2-9-17(16)26-18(20)13-25-19(24)11-10-15-6-3-5-14-7-4-12-23-21(14)15/h1-12H,13H2/b11-10+
InChIKeyMDHRIQHCERDMEL-ZHACJKMWSA-N
MW379.87 g/mol
LogP5.86
Rot. Bonds4

About (3-chloro-1-benzothiophen-2-yl)methyl (E)-3-quinolin-8-ylprop-2-enoate

(3-chloro-1-benzothiophen-2-yl)methyl (E)-3-quinolin-8-ylprop-2-enoate (PubChem CID 18286779) has the molecular formula C21H14ClNO2S and a molecular weight of 379.87 g/mol. Its IUPAC name is (3-chloro-1-benzothiophen-2-yl)methyl (E)-3-quinolin-8-ylprop-2-enoate.

Molecular Properties

Compound Name(3-chloro-1-benzothiophen-2-yl)methyl (E)-3-quinolin-8-ylprop-2-enoate
PubChem CID18286779
Molecular FormulaC21H14ClNO2S
Molecular Weight379.87 g/mol
Exact Mass379.04
IUPAC Name(3-chloro-1-benzothiophen-2-yl)methyl (E)-3-quinolin-8-ylprop-2-enoate
SMILESO=C(/C=C/c1cccc2cccnc12)OCc1sc2ccccc2c1Cl
InChIInChI=1S/C21H14ClNO2S/c22-20-16-8-1-2-9-17(16)26-18(20)13-25-19(24)11-10-15-6-3-5-14-7-4-12-23-21(14)15/h1-12H,13H2/b11-10+
InChIKeyMDHRIQHCERDMEL-ZHACJKMWSA-N
XLogP5.86
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.87
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(naphthalen-1-ylamino)-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16607687
(3-chloro-1-benzothiophen-2-yl)methyl 2-chloropyridine-3-carboxylate
CID 24557201
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl (E)-3-quinolin-8-ylprop-2-enoate
CID 16607939
(3-chloro-1-benzothiophen-2-yl)methyl pyridine-2-carboxylate
CID 24529791
cyanomethyl (E)-3-quinolin-8-ylprop-2-enoate
CID 16607642
(5-phenyl-1,2-oxazol-3-yl)methyl (E)-3-quinolin-8-ylprop-2-enoate
CID 16608229
(3-oxobenzo[f]chromen-1-yl)methyl (E)-3-quinolin-8-ylprop-2-enoate
CID 55506352
2-(3-chlorophenoxy)ethyl (E)-3-quinolin-8-ylprop-2-enoate
CID 16617759
[2-oxo-2-(2,3,5,6-tetrachloroanilino)ethyl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16607830
[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-quinolin-8-ylprop-2-enoate
CID 16608171
(3,3-dimethyl-2-oxobutyl) (E)-3-quinolin-8-ylprop-2-enoate
CID 16607648
(2-chloro-7,8-dimethylquinolin-3-yl)methyl (E)-3-quinolin-8-ylprop-2-enoate
CID 16608148

Frequently Asked Questions

What is the IUPAC name of (3-chloro-1-benzothiophen-2-yl)methyl (E)-3-quinolin-8-ylprop-2-enoate?
The IUPAC name of (3-chloro-1-benzothiophen-2-yl)methyl (E)-3-quinolin-8-ylprop-2-enoate (CID 18286779) is (3-chloro-1-benzothiophen-2-yl)methyl (E)-3-quinolin-8-ylprop-2-enoate.
What is the SMILES notation for (3-chloro-1-benzothiophen-2-yl)methyl (E)-3-quinolin-8-ylprop-2-enoate?
The canonical SMILES for (3-chloro-1-benzothiophen-2-yl)methyl (E)-3-quinolin-8-ylprop-2-enoate is O=C(/C=C/c1cccc2cccnc12)OCc1sc2ccccc2c1Cl.
What is the InChIKey of (3-chloro-1-benzothiophen-2-yl)methyl (E)-3-quinolin-8-ylprop-2-enoate?
The InChIKey is MDHRIQHCERDMEL-ZHACJKMWSA-N. The full InChI is InChI=1S/C21H14ClNO2S/c22-20-16-8-1-2-9-17(16)26-18(20)13-25-19(24)11-10-15-6-3-5-14-7-4-12-23-21(14)15/h1-12H,13H2/b11-10+.
What are the key properties of (3-chloro-1-benzothiophen-2-yl)methyl (E)-3-quinolin-8-ylprop-2-enoate?
(3-chloro-1-benzothiophen-2-yl)methyl (E)-3-quinolin-8-ylprop-2-enoate has a molecular weight of 379.87 g/mol, XLogP of 5.86, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-1-benzothiophen-2-yl)methyl (E)-3-quinolin-8-ylprop-2-enoate is sourced from PubChem (CID 18286779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).