2-(2-ethyl-4-phenylcyclopenta-1,3-dien-1-yl)-7-methylthiepine

C20H20S — CID 137420248

IUPAC2-(2-ethyl-4-phenylcyclopenta-1,3-dien-1-yl)-7-methylthiepine
SMILESCCC1=C(C2=CC=CC=C(C)S2)CC(c2ccccc2)=C1
InChIInChI=1S/C20H20S/c1-3-16-13-18(17-10-5-4-6-11-17)14-19(16)20-12-8-7-9-15(2)21-20/h4-13H,3,14H2,1-2H3
InChIKeyVDWDKWZOKUOBCB-UHFFFAOYSA-N
MW292.45 g/mol
LogP6.27
Rot. Bonds3

About 2-(2-ethyl-4-phenylcyclopenta-1,3-dien-1-yl)-7-methylthiepine

2-(2-ethyl-4-phenylcyclopenta-1,3-dien-1-yl)-7-methylthiepine (PubChem CID 137420248) has the molecular formula C20H20S and a molecular weight of 292.45 g/mol. Its IUPAC name is 2-(2-ethyl-4-phenylcyclopenta-1,3-dien-1-yl)-7-methylthiepine.

Molecular Properties

Compound Name2-(2-ethyl-4-phenylcyclopenta-1,3-dien-1-yl)-7-methylthiepine
PubChem CID137420248
Molecular FormulaC20H20S
Molecular Weight292.45 g/mol
Exact Mass292.13
IUPAC Name2-(2-ethyl-4-phenylcyclopenta-1,3-dien-1-yl)-7-methylthiepine
SMILESCCC1=C(C2=CC=CC=C(C)S2)CC(c2ccccc2)=C1
InChIInChI=1S/C20H20S/c1-3-16-13-18(17-10-5-4-6-11-17)14-19(16)20-12-8-7-9-15(2)21-20/h4-13H,3,14H2,1-2H3
InChIKeyVDWDKWZOKUOBCB-UHFFFAOYSA-N
XLogP6.27
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.45
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 2-(2-ethyl-4-phenylcyclopenta-1,3-dien-1-yl)-7-methylthiepine 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 2-(2-ethyl-4-phenylcyclopenta-1,3-dien-1-yl)-7-methylthiepine?
The IUPAC name of 2-(2-ethyl-4-phenylcyclopenta-1,3-dien-1-yl)-7-methylthiepine (CID 137420248) is 2-(2-ethyl-4-phenylcyclopenta-1,3-dien-1-yl)-7-methylthiepine.
What is the SMILES notation for 2-(2-ethyl-4-phenylcyclopenta-1,3-dien-1-yl)-7-methylthiepine?
The canonical SMILES for 2-(2-ethyl-4-phenylcyclopenta-1,3-dien-1-yl)-7-methylthiepine is CCC1=C(C2=CC=CC=C(C)S2)CC(c2ccccc2)=C1.
What is the InChIKey of 2-(2-ethyl-4-phenylcyclopenta-1,3-dien-1-yl)-7-methylthiepine?
The InChIKey is VDWDKWZOKUOBCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20S/c1-3-16-13-18(17-10-5-4-6-11-17)14-19(16)20-12-8-7-9-15(2)21-20/h4-13H,3,14H2,1-2H3.
What are the key properties of 2-(2-ethyl-4-phenylcyclopenta-1,3-dien-1-yl)-7-methylthiepine?
2-(2-ethyl-4-phenylcyclopenta-1,3-dien-1-yl)-7-methylthiepine has a molecular weight of 292.45 g/mol, XLogP of 6.27, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethyl-4-phenylcyclopenta-1,3-dien-1-yl)-7-methylthiepine is sourced from PubChem (CID 137420248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).