(3-chloro-1-benzothiophen-2-yl)methyl 2-chloropyridine-3-carboxylate

C15H9Cl2NO2S — CID 24557201

IUPAC(3-chloro-1-benzothiophen-2-yl)methyl 2-chloropyridine-3-carboxylate
SMILESO=C(OCc1sc2ccccc2c1Cl)c1cccnc1Cl
InChIInChI=1S/C15H9Cl2NO2S/c16-13-9-4-1-2-6-11(9)21-12(13)8-20-15(19)10-5-3-7-18-14(10)17/h1-7H,8H2
InChIKeyXCWZUWKBYYVMSE-UHFFFAOYSA-N
MW338.22 g/mol
LogP4.96
Rot. Bonds3

About (3-chloro-1-benzothiophen-2-yl)methyl 2-chloropyridine-3-carboxylate

(3-chloro-1-benzothiophen-2-yl)methyl 2-chloropyridine-3-carboxylate (PubChem CID 24557201) has the molecular formula C15H9Cl2NO2S and a molecular weight of 338.22 g/mol. Its IUPAC name is (3-chloro-1-benzothiophen-2-yl)methyl 2-chloropyridine-3-carboxylate.

Molecular Properties

Compound Name(3-chloro-1-benzothiophen-2-yl)methyl 2-chloropyridine-3-carboxylate
PubChem CID24557201
Molecular FormulaC15H9Cl2NO2S
Molecular Weight338.22 g/mol
Exact Mass336.97
IUPAC Name(3-chloro-1-benzothiophen-2-yl)methyl 2-chloropyridine-3-carboxylate
SMILESO=C(OCc1sc2ccccc2c1Cl)c1cccnc1Cl
InChIInChI=1S/C15H9Cl2NO2S/c16-13-9-4-1-2-6-11(9)21-12(13)8-20-15(19)10-5-3-7-18-14(10)17/h1-7H,8H2
InChIKeyXCWZUWKBYYVMSE-UHFFFAOYSA-N
XLogP4.96
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.22
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

(3-chloro-1-benzothiophen-2-yl)methyl pyridine-2-carboxylate
CID 24529791
(3-chloro-1-benzothiophen-2-yl)methyl furan-2-carboxylate
CID 24557190
2-[(3-chloro-1-benzothiophen-2-yl)methoxy]benzamide
CID 39980889
phenanthridin-6-ylmethyl 2-chloropyridine-3-carboxylate
CID 8834090
(3-chloro-1-benzothiophen-2-yl)methyl (E)-3-quinolin-8-ylprop-2-enoate
CID 18286779
[3-(2-chloropyridine-3-carbonyl)oxy-2-oxopropyl] 2-chloropyridine-3-carboxylate
CID 2435270
dimethyl 3-[(3-chloro-1-benzothiophen-2-yl)methoxy]benzene-1,2-dicarboxylate
CID 66906475
ethyl 2-[(2-chloropyridine-3-carbonyl)amino]-1-benzothiophene-3-carboxylate
CID 4098664
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 3889561
(3-chloro-1-benzothiophen-2-yl)methyl 2,4-dimethyl-6-oxopyran-3-carboxylate
CID 33277616
2-[(3-chloro-1-benzothiophen-2-yl)methoxy]aniline
CID 54909117
(3-chloro-1-benzothiophen-2-yl)methyl 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 34168107

Frequently Asked Questions

What is the IUPAC name of (3-chloro-1-benzothiophen-2-yl)methyl 2-chloropyridine-3-carboxylate?
The IUPAC name of (3-chloro-1-benzothiophen-2-yl)methyl 2-chloropyridine-3-carboxylate (CID 24557201) is (3-chloro-1-benzothiophen-2-yl)methyl 2-chloropyridine-3-carboxylate.
What is the SMILES notation for (3-chloro-1-benzothiophen-2-yl)methyl 2-chloropyridine-3-carboxylate?
The canonical SMILES for (3-chloro-1-benzothiophen-2-yl)methyl 2-chloropyridine-3-carboxylate is O=C(OCc1sc2ccccc2c1Cl)c1cccnc1Cl.
What is the InChIKey of (3-chloro-1-benzothiophen-2-yl)methyl 2-chloropyridine-3-carboxylate?
The InChIKey is XCWZUWKBYYVMSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9Cl2NO2S/c16-13-9-4-1-2-6-11(9)21-12(13)8-20-15(19)10-5-3-7-18-14(10)17/h1-7H,8H2.
What are the key properties of (3-chloro-1-benzothiophen-2-yl)methyl 2-chloropyridine-3-carboxylate?
(3-chloro-1-benzothiophen-2-yl)methyl 2-chloropyridine-3-carboxylate has a molecular weight of 338.22 g/mol, XLogP of 4.96, 3 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 2-chloropyridine-3-carboxylate is sourced from PubChem (CID 24557201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).