(4-cyanophenyl) 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate

C17H15NO2S — CID 16548614

IUPAC(4-cyanophenyl) 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
SMILESCC1CCc2sc(C(=O)Oc3ccc(C#N)cc3)cc2C1
InChIInChI=1S/C17H15NO2S/c1-11-2-7-15-13(8-11)9-16(21-15)17(19)20-14-5-3-12(10-18)4-6-14/h3-6,9,11H,2,7-8H2,1H3
InChIKeyGJPVAKRZSSGXEV-UHFFFAOYSA-N
MW297.38 g/mol
LogP3.96
Rot. Bonds2

About (4-cyanophenyl) 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate

(4-cyanophenyl) 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (PubChem CID 16548614) has the molecular formula C17H15NO2S and a molecular weight of 297.38 g/mol. Its IUPAC name is (4-cyanophenyl) 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name(4-cyanophenyl) 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
PubChem CID16548614
Molecular FormulaC17H15NO2S
Molecular Weight297.38 g/mol
Exact Mass297.08
IUPAC Name(4-cyanophenyl) 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
SMILESCC1CCc2sc(C(=O)Oc3ccc(C#N)cc3)cc2C1
InChIInChI=1S/C17H15NO2S/c1-11-2-7-15-13(8-11)9-16(21-15)17(19)20-14-5-3-12(10-18)4-6-14/h3-6,9,11H,2,7-8H2,1H3
InChIKeyGJPVAKRZSSGXEV-UHFFFAOYSA-N
XLogP3.96
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 53.96
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

[4-(4-cyanophenyl)phenyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 4022131
methyl (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7987070
ethyl (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 42582900
[2-(2-cyanoethylamino)-2-oxoethyl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7792107
5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 43236699
[2-(4-methoxyphenyl)-2-oxoethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 4833438
4-cyano-N-methyl-N-[2-[2-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)hydrazinyl]-2-oxoethyl]benzenesulfonamide
CID 46642500
5-methyl-N'-[4-(trifluoromethoxy)phenyl]sulfonyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
CID 46800111
[2-(methylamino)-2-oxoethyl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7792142
(4-carbamoylphenyl)methyl (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 27356353
(4-carbamoylphenyl)methyl (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 27356354
N'-(4-ethoxyphenyl)sulfonyl-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
CID 78710862

Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl) 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The IUPAC name of (4-cyanophenyl) 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (CID 16548614) is (4-cyanophenyl) 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for (4-cyanophenyl) 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The canonical SMILES for (4-cyanophenyl) 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is CC1CCc2sc(C(=O)Oc3ccc(C#N)cc3)cc2C1.
What is the InChIKey of (4-cyanophenyl) 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The InChIKey is GJPVAKRZSSGXEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO2S/c1-11-2-7-15-13(8-11)9-16(21-15)17(19)20-14-5-3-12(10-18)4-6-14/h3-6,9,11H,2,7-8H2,1H3.
What are the key properties of (4-cyanophenyl) 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
(4-cyanophenyl) 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate has a molecular weight of 297.38 g/mol, XLogP of 3.96, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl) 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 16548614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).