tert-butyl 2-(4-ethylphenyl)-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylate

C23H30O2S — CID 130399439

IUPACtert-butyl 2-(4-ethylphenyl)-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylate
SMILESCCc1ccc(-c2sc3c(c2C(=O)OC(C)(C)C)CC(C)(C)CC3)cc1
InChIInChI=1S/C23H30O2S/c1-7-15-8-10-16(11-9-15)20-19(21(24)25-22(2,3)4)17-14-23(5,6)13-12-18(17)26-20/h8-11H,7,12-14H2,1-6H3
InChIKeyPJNGBAAFVADLNT-UHFFFAOYSA-N
MW370.56 g/mol
LogP6.45
Rot. Bonds3

About tert-butyl 2-(4-ethylphenyl)-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylate

tert-butyl 2-(4-ethylphenyl)-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylate (PubChem CID 130399439) has the molecular formula C23H30O2S and a molecular weight of 370.56 g/mol. Its IUPAC name is tert-butyl 2-(4-ethylphenyl)-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(4-ethylphenyl)-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylate
PubChem CID130399439
Molecular FormulaC23H30O2S
Molecular Weight370.56 g/mol
Exact Mass370.20
IUPAC Nametert-butyl 2-(4-ethylphenyl)-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylate
SMILESCCc1ccc(-c2sc3c(c2C(=O)OC(C)(C)C)CC(C)(C)CC3)cc1
InChIInChI=1S/C23H30O2S/c1-7-15-8-10-16(11-9-15)20-19(21(24)25-22(2,3)4)17-14-23(5,6)13-12-18(17)26-20/h8-11H,7,12-14H2,1-6H3
InChIKeyPJNGBAAFVADLNT-UHFFFAOYSA-N
XLogP6.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.56
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(4-ethylphenyl)-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylate?
The IUPAC name of tert-butyl 2-(4-ethylphenyl)-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylate (CID 130399439) is tert-butyl 2-(4-ethylphenyl)-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylate.
What is the SMILES notation for tert-butyl 2-(4-ethylphenyl)-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylate?
The canonical SMILES for tert-butyl 2-(4-ethylphenyl)-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylate is CCc1ccc(-c2sc3c(c2C(=O)OC(C)(C)C)CC(C)(C)CC3)cc1.
What is the InChIKey of tert-butyl 2-(4-ethylphenyl)-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylate?
The InChIKey is PJNGBAAFVADLNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30O2S/c1-7-15-8-10-16(11-9-15)20-19(21(24)25-22(2,3)4)17-14-23(5,6)13-12-18(17)26-20/h8-11H,7,12-14H2,1-6H3.
What are the key properties of tert-butyl 2-(4-ethylphenyl)-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylate?
tert-butyl 2-(4-ethylphenyl)-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylate has a molecular weight of 370.56 g/mol, XLogP of 6.45, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(4-ethylphenyl)-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 130399439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).