(3-chloro-1-benzothiophen-2-yl)methyl 2-(4-cyanophenoxy)acetate

C18H12ClNO3S — CID 24557565

IUPAC(3-chloro-1-benzothiophen-2-yl)methyl 2-(4-cyanophenoxy)acetate
SMILESN#Cc1ccc(OCC(=O)OCc2sc3ccccc3c2Cl)cc1
InChIInChI=1S/C18H12ClNO3S/c19-18-14-3-1-2-4-15(14)24-16(18)10-23-17(21)11-22-13-7-5-12(9-20)6-8-13/h1-8H,10-11H2
InChIKeyDTOOXPCFHJPNGW-UHFFFAOYSA-N
MW357.82 g/mol
LogP4.55
Rot. Bonds5

About (3-chloro-1-benzothiophen-2-yl)methyl 2-(4-cyanophenoxy)acetate

(3-chloro-1-benzothiophen-2-yl)methyl 2-(4-cyanophenoxy)acetate (PubChem CID 24557565) has the molecular formula C18H12ClNO3S and a molecular weight of 357.82 g/mol. Its IUPAC name is (3-chloro-1-benzothiophen-2-yl)methyl 2-(4-cyanophenoxy)acetate.

Molecular Properties

Compound Name(3-chloro-1-benzothiophen-2-yl)methyl 2-(4-cyanophenoxy)acetate
PubChem CID24557565
Molecular FormulaC18H12ClNO3S
Molecular Weight357.82 g/mol
Exact Mass357.02
IUPAC Name(3-chloro-1-benzothiophen-2-yl)methyl 2-(4-cyanophenoxy)acetate
SMILESN#Cc1ccc(OCC(=O)OCc2sc3ccccc3c2Cl)cc1
InChIInChI=1S/C18H12ClNO3S/c19-18-14-3-1-2-4-15(14)24-16(18)10-23-17(21)11-22-13-7-5-12(9-20)6-8-13/h1-8H,10-11H2
InChIKeyDTOOXPCFHJPNGW-UHFFFAOYSA-N
XLogP4.55
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.82
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3-chloro-1-benzothiophen-2-yl)methyl 3-(3-ethyl-2-oxobenzimidazol-1-yl)propanoate
CID 18207777
3-chloro-2-[(4-methylsulfonylphenoxy)methyl]-1-benzothiophene
CID 51111305
4-[(3-chloro-1-benzothiophen-2-yl)methylamino]benzonitrile
CID 63422683
(3-chloro-1-benzothiophen-2-yl)methyl pyridine-2-carboxylate
CID 24529791
(2-amino-2-oxoethyl) 2-(4-cyanophenoxy)acetate
CID 2098514
2-[(3-chloro-1-benzothiophen-2-yl)methoxy]benzamide
CID 39980889
1-benzofuran-2-ylmethyl 2-(4-cyanophenoxy)acetate
CID 27148547
(3-chloro-1-benzothiophen-2-yl)methyl 2-(4-acetamidophenyl)acetate
CID 24529825
(3-methylphenyl)methyl 2-(4-cyanophenoxy)acetate
CID 9141415
(3-chloro-1-benzothiophen-2-yl)methyl furan-2-carboxylate
CID 24557190
(4-cyanophenyl) 2-(4-chlorophenoxy)acetate
CID 4810628
2-[(3-chloro-1-benzothiophen-2-yl)methoxy]aniline
CID 54909117

Frequently Asked Questions

What is the IUPAC name of (3-chloro-1-benzothiophen-2-yl)methyl 2-(4-cyanophenoxy)acetate?
The IUPAC name of (3-chloro-1-benzothiophen-2-yl)methyl 2-(4-cyanophenoxy)acetate (CID 24557565) is (3-chloro-1-benzothiophen-2-yl)methyl 2-(4-cyanophenoxy)acetate.
What is the SMILES notation for (3-chloro-1-benzothiophen-2-yl)methyl 2-(4-cyanophenoxy)acetate?
The canonical SMILES for (3-chloro-1-benzothiophen-2-yl)methyl 2-(4-cyanophenoxy)acetate is N#Cc1ccc(OCC(=O)OCc2sc3ccccc3c2Cl)cc1.
What is the InChIKey of (3-chloro-1-benzothiophen-2-yl)methyl 2-(4-cyanophenoxy)acetate?
The InChIKey is DTOOXPCFHJPNGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClNO3S/c19-18-14-3-1-2-4-15(14)24-16(18)10-23-17(21)11-22-13-7-5-12(9-20)6-8-13/h1-8H,10-11H2.
What are the key properties of (3-chloro-1-benzothiophen-2-yl)methyl 2-(4-cyanophenoxy)acetate?
(3-chloro-1-benzothiophen-2-yl)methyl 2-(4-cyanophenoxy)acetate has a molecular weight of 357.82 g/mol, XLogP of 4.55, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-1-benzothiophen-2-yl)methyl 2-(4-cyanophenoxy)acetate is sourced from PubChem (CID 24557565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).