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

C23H19NO2S — CID 4022131

IUPAC[4-(4-cyanophenyl)phenyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
SMILESCC1CCc2sc(C(=O)Oc3ccc(-c4ccc(C#N)cc4)cc3)cc2C1
InChIInChI=1S/C23H19NO2S/c1-15-2-11-21-19(12-15)13-22(27-21)23(25)26-20-9-7-18(8-10-20)17-5-3-16(14-24)4-6-17/h3-10,13,15H,2,11-12H2,1H3
InChIKeyDWGZJAOWARXEMM-UHFFFAOYSA-N
MW373.48 g/mol
LogP5.63
Rot. Bonds3

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

[4-(4-cyanophenyl)phenyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (PubChem CID 4022131) has the molecular formula C23H19NO2S and a molecular weight of 373.48 g/mol. Its IUPAC name is [4-(4-cyanophenyl)phenyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[4-(4-cyanophenyl)phenyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
PubChem CID4022131
Molecular FormulaC23H19NO2S
Molecular Weight373.48 g/mol
Exact Mass373.11
IUPAC Name[4-(4-cyanophenyl)phenyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
SMILESCC1CCc2sc(C(=O)Oc3ccc(-c4ccc(C#N)cc4)cc3)cc2C1
InChIInChI=1S/C23H19NO2S/c1-15-2-11-21-19(12-15)13-22(27-21)23(25)26-20-9-7-18(8-10-20)17-5-3-16(14-24)4-6-17/h3-10,13,15H,2,11-12H2,1H3
InChIKeyDWGZJAOWARXEMM-UHFFFAOYSA-N
XLogP5.63
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.48
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(4-cyanophenyl)phenyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The IUPAC name of [4-(4-cyanophenyl)phenyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (CID 4022131) is [4-(4-cyanophenyl)phenyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [4-(4-cyanophenyl)phenyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [4-(4-cyanophenyl)phenyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is CC1CCc2sc(C(=O)Oc3ccc(-c4ccc(C#N)cc4)cc3)cc2C1.
What is the InChIKey of [4-(4-cyanophenyl)phenyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The InChIKey is DWGZJAOWARXEMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19NO2S/c1-15-2-11-21-19(12-15)13-22(27-21)23(25)26-20-9-7-18(8-10-20)17-5-3-16(14-24)4-6-17/h3-10,13,15H,2,11-12H2,1H3.
What are the key properties of [4-(4-cyanophenyl)phenyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
[4-(4-cyanophenyl)phenyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate has a molecular weight of 373.48 g/mol, XLogP of 5.63, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-cyanophenyl)phenyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 4022131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).