[4-(cyanomethyl)phenyl] 3-chloro-1-benzothiophene-2-carboxylate

C17H10ClNO2S — CID 2800046

IUPAC[4-(cyanomethyl)phenyl] 3-chloro-1-benzothiophene-2-carboxylate
SMILESN#CCc1ccc(OC(=O)c2sc3ccccc3c2Cl)cc1
InChIInChI=1S/C17H10ClNO2S/c18-15-13-3-1-2-4-14(13)22-16(15)17(20)21-12-7-5-11(6-8-12)9-10-19/h1-8H,9H2
InChIKeyVDVSEHUPSMOEFF-UHFFFAOYSA-N
MW327.79 g/mol
LogP4.84
Rot. Bonds3

About [4-(cyanomethyl)phenyl] 3-chloro-1-benzothiophene-2-carboxylate

[4-(cyanomethyl)phenyl] 3-chloro-1-benzothiophene-2-carboxylate (PubChem CID 2800046) has the molecular formula C17H10ClNO2S and a molecular weight of 327.79 g/mol. Its IUPAC name is [4-(cyanomethyl)phenyl] 3-chloro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[4-(cyanomethyl)phenyl] 3-chloro-1-benzothiophene-2-carboxylate
PubChem CID2800046
Molecular FormulaC17H10ClNO2S
Molecular Weight327.79 g/mol
Exact Mass327.01
IUPAC Name[4-(cyanomethyl)phenyl] 3-chloro-1-benzothiophene-2-carboxylate
SMILESN#CCc1ccc(OC(=O)c2sc3ccccc3c2Cl)cc1
InChIInChI=1S/C17H10ClNO2S/c18-15-13-3-1-2-4-14(13)22-16(15)17(20)21-12-7-5-11(6-8-12)9-10-19/h1-8H,9H2
InChIKeyVDVSEHUPSMOEFF-UHFFFAOYSA-N
XLogP4.84
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.79
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-[4-(cyanomethyl)phenyl]-1-benzothiophene-2-carboxamide
CID 27163426
cyanomethyl 3-chloro-1-benzothiophene-2-carboxylate
CID 2395417
(3,4-dimethylphenyl) 3-chloro-1-benzothiophene-2-carboxylate
CID 2242302
[4-(phenylcarbamoyl)phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 19225549
phenyl 3-chloro-5-methoxy-1-benzothiophene-2-carboxylate
CID 19225760
(4-ethylphenyl) 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate
CID 905320
(2,6-dimethylphenyl) 3-chloro-1-benzothiophene-2-carboxylate
CID 918099
(3-propan-2-yloxycarbonylphenyl) 3-chloro-1-benzothiophene-2-carboxylate
CID 17162364
(2-amino-2-oxoethyl) 3-chloro-1-benzothiophene-2-carboxylate
CID 2357135
[4-[[(5-bromofuran-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 4670241
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 8760936
(4-methoxy-2-nitrophenyl) 3-chloro-1-benzothiophene-2-carboxylate
CID 55340881

Frequently Asked Questions

What is the IUPAC name of [4-(cyanomethyl)phenyl] 3-chloro-1-benzothiophene-2-carboxylate?
The IUPAC name of [4-(cyanomethyl)phenyl] 3-chloro-1-benzothiophene-2-carboxylate (CID 2800046) is [4-(cyanomethyl)phenyl] 3-chloro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [4-(cyanomethyl)phenyl] 3-chloro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [4-(cyanomethyl)phenyl] 3-chloro-1-benzothiophene-2-carboxylate is N#CCc1ccc(OC(=O)c2sc3ccccc3c2Cl)cc1.
What is the InChIKey of [4-(cyanomethyl)phenyl] 3-chloro-1-benzothiophene-2-carboxylate?
The InChIKey is VDVSEHUPSMOEFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10ClNO2S/c18-15-13-3-1-2-4-14(13)22-16(15)17(20)21-12-7-5-11(6-8-12)9-10-19/h1-8H,9H2.
What are the key properties of [4-(cyanomethyl)phenyl] 3-chloro-1-benzothiophene-2-carboxylate?
[4-(cyanomethyl)phenyl] 3-chloro-1-benzothiophene-2-carboxylate has a molecular weight of 327.79 g/mol, XLogP of 4.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(cyanomethyl)phenyl] 3-chloro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 2800046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).