cyanomethyl 3-chloro-1-benzothiophene-2-carboxylate

C11H6ClNO2S — CID 2395417

IUPACcyanomethyl 3-chloro-1-benzothiophene-2-carboxylate
SMILESN#CCOC(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C11H6ClNO2S/c12-9-7-3-1-2-4-8(7)16-10(9)11(14)15-6-5-13/h1-4H,6H2
InChIKeyDLYISBLFIIXTGK-UHFFFAOYSA-N
MW251.69 g/mol
LogP3.24
Rot. Bonds2

About cyanomethyl 3-chloro-1-benzothiophene-2-carboxylate

cyanomethyl 3-chloro-1-benzothiophene-2-carboxylate (PubChem CID 2395417) has the molecular formula C11H6ClNO2S and a molecular weight of 251.69 g/mol. Its IUPAC name is cyanomethyl 3-chloro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namecyanomethyl 3-chloro-1-benzothiophene-2-carboxylate
PubChem CID2395417
Molecular FormulaC11H6ClNO2S
Molecular Weight251.69 g/mol
Exact Mass250.98
IUPAC Namecyanomethyl 3-chloro-1-benzothiophene-2-carboxylate
SMILESN#CCOC(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C11H6ClNO2S/c12-9-7-3-1-2-4-8(7)16-10(9)11(14)15-6-5-13/h1-4H,6H2
InChIKeyDLYISBLFIIXTGK-UHFFFAOYSA-N
XLogP3.24
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.69
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

cyanomethyl 3-methyl-1-benzothiophene-2-carboxylate
CID 8666019
(2-amino-2-oxoethyl) 3-chloro-1-benzothiophene-2-carboxylate
CID 2357135
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 8760936
[4-(cyanomethyl)phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 2800046
[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 8761234
[2-(ethylamino)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 2693362
3-chloro-1-benzothiophene-2-carbohydrazide
CID 606925
2-(4-methoxyphenoxy)ethyl 3-chloro-1-benzothiophene-2-carboxylate
CID 7824647
[2-(2-methylpropylamino)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 4564247
ethyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
CID 2166794
3-chloro-1-benzothiophene-2-carboxylic acid;hydrochloride
CID 69253598
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 2359382

Frequently Asked Questions

What is the IUPAC name of cyanomethyl 3-chloro-1-benzothiophene-2-carboxylate?
The IUPAC name of cyanomethyl 3-chloro-1-benzothiophene-2-carboxylate (CID 2395417) is cyanomethyl 3-chloro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for cyanomethyl 3-chloro-1-benzothiophene-2-carboxylate?
The canonical SMILES for cyanomethyl 3-chloro-1-benzothiophene-2-carboxylate is N#CCOC(=O)c1sc2ccccc2c1Cl.
What is the InChIKey of cyanomethyl 3-chloro-1-benzothiophene-2-carboxylate?
The InChIKey is DLYISBLFIIXTGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6ClNO2S/c12-9-7-3-1-2-4-8(7)16-10(9)11(14)15-6-5-13/h1-4H,6H2.
What are the key properties of cyanomethyl 3-chloro-1-benzothiophene-2-carboxylate?
cyanomethyl 3-chloro-1-benzothiophene-2-carboxylate has a molecular weight of 251.69 g/mol, XLogP of 3.24, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyanomethyl 3-chloro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 2395417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).