4-(4-butylphenyl)-2-(4-chlorophenyl)-5-(3-methylphenyl)-3-phenylthiophene 1-oxide

C33H29ClOS — CID 86341882

IUPAC4-(4-butylphenyl)-2-(4-chlorophenyl)-5-(3-methylphenyl)-3-phenylthiophene 1-oxide
SMILESCCCCc1ccc(C2=C(c3cccc(C)c3)S(=O)C(c3ccc(Cl)cc3)=C2c2ccccc2)cc1
InChIInChI=1S/C33H29ClOS/c1-3-4-10-24-14-16-26(17-15-24)31-30(25-11-6-5-7-12-25)32(27-18-20-29(34)21-19-27)36(35)33(31)28-13-8-9-23(2)22-28/h5-9,11-22H,3-4,10H2,1-2H3
InChIKeyDCCBGWYGJSBRBA-UHFFFAOYSA-N
MW509.11 g/mol
LogP9.19
Rot. Bonds7

About 4-(4-butylphenyl)-2-(4-chlorophenyl)-5-(3-methylphenyl)-3-phenylthiophene 1-oxide

4-(4-butylphenyl)-2-(4-chlorophenyl)-5-(3-methylphenyl)-3-phenylthiophene 1-oxide (PubChem CID 86341882) has the molecular formula C33H29ClOS and a molecular weight of 509.11 g/mol. Its IUPAC name is 4-(4-butylphenyl)-2-(4-chlorophenyl)-5-(3-methylphenyl)-3-phenylthiophene 1-oxide.

Molecular Properties

Compound Name4-(4-butylphenyl)-2-(4-chlorophenyl)-5-(3-methylphenyl)-3-phenylthiophene 1-oxide
PubChem CID86341882
Molecular FormulaC33H29ClOS
Molecular Weight509.11 g/mol
Exact Mass508.16
IUPAC Name4-(4-butylphenyl)-2-(4-chlorophenyl)-5-(3-methylphenyl)-3-phenylthiophene 1-oxide
SMILESCCCCc1ccc(C2=C(c3cccc(C)c3)S(=O)C(c3ccc(Cl)cc3)=C2c2ccccc2)cc1
InChIInChI=1S/C33H29ClOS/c1-3-4-10-24-14-16-26(17-15-24)31-30(25-11-6-5-7-12-25)32(27-18-20-29(34)21-19-27)36(35)33(31)28-13-8-9-23(2)22-28/h5-9,11-22H,3-4,10H2,1-2H3
InChIKeyDCCBGWYGJSBRBA-UHFFFAOYSA-N
XLogP9.19
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.11
LogP ≤ 59.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-(4-butylphenyl)-2-(4-chlorophenyl)-5-(3-methylphenyl)-3-phenylthiophene 1-oxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(4-butylphenyl)-2-(4-chlorophenyl)-5-(3-methylphenyl)-3-phenylthiophene 1-oxide?
The IUPAC name of 4-(4-butylphenyl)-2-(4-chlorophenyl)-5-(3-methylphenyl)-3-phenylthiophene 1-oxide (CID 86341882) is 4-(4-butylphenyl)-2-(4-chlorophenyl)-5-(3-methylphenyl)-3-phenylthiophene 1-oxide.
What is the SMILES notation for 4-(4-butylphenyl)-2-(4-chlorophenyl)-5-(3-methylphenyl)-3-phenylthiophene 1-oxide?
The canonical SMILES for 4-(4-butylphenyl)-2-(4-chlorophenyl)-5-(3-methylphenyl)-3-phenylthiophene 1-oxide is CCCCc1ccc(C2=C(c3cccc(C)c3)S(=O)C(c3ccc(Cl)cc3)=C2c2ccccc2)cc1.
What is the InChIKey of 4-(4-butylphenyl)-2-(4-chlorophenyl)-5-(3-methylphenyl)-3-phenylthiophene 1-oxide?
The InChIKey is DCCBGWYGJSBRBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29ClOS/c1-3-4-10-24-14-16-26(17-15-24)31-30(25-11-6-5-7-12-25)32(27-18-20-29(34)21-19-27)36(35)33(31)28-13-8-9-23(2)22-28/h5-9,11-22H,3-4,10H2,1-2H3.
What are the key properties of 4-(4-butylphenyl)-2-(4-chlorophenyl)-5-(3-methylphenyl)-3-phenylthiophene 1-oxide?
4-(4-butylphenyl)-2-(4-chlorophenyl)-5-(3-methylphenyl)-3-phenylthiophene 1-oxide has a molecular weight of 509.11 g/mol, XLogP of 9.19, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-butylphenyl)-2-(4-chlorophenyl)-5-(3-methylphenyl)-3-phenylthiophene 1-oxide is sourced from PubChem (CID 86341882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).