2-methoxy-5-phenyl-2,3,4,5-tetrahydro-1λ6-benzothiepine 1,1-dioxide

C17H18O3S — CID 67721442

IUPAC2-methoxy-5-phenyl-2,3,4,5-tetrahydro-1λ6-benzothiepine 1,1-dioxide
SMILESCOC1CCC(c2ccccc2)c2ccccc2S1(=O)=O
InChIInChI=1S/C17H18O3S/c1-20-17-12-11-14(13-7-3-2-4-8-13)15-9-5-6-10-16(15)21(17,18)19/h2-10,14,17H,11-12H2,1H3
InChIKeyMTLAXBVGFJVAJQ-UHFFFAOYSA-N
MW302.40 g/mol
LogP3.36
Rot. Bonds2

About 2-methoxy-5-phenyl-2,3,4,5-tetrahydro-1λ6-benzothiepine 1,1-dioxide

2-methoxy-5-phenyl-2,3,4,5-tetrahydro-1λ6-benzothiepine 1,1-dioxide (PubChem CID 67721442) has the molecular formula C17H18O3S and a molecular weight of 302.40 g/mol. Its IUPAC name is 2-methoxy-5-phenyl-2,3,4,5-tetrahydro-1λ6-benzothiepine 1,1-dioxide.

Molecular Properties

Compound Name2-methoxy-5-phenyl-2,3,4,5-tetrahydro-1λ6-benzothiepine 1,1-dioxide
PubChem CID67721442
Molecular FormulaC17H18O3S
Molecular Weight302.40 g/mol
Exact Mass302.10
IUPAC Name2-methoxy-5-phenyl-2,3,4,5-tetrahydro-1λ6-benzothiepine 1,1-dioxide
SMILESCOC1CCC(c2ccccc2)c2ccccc2S1(=O)=O
InChIInChI=1S/C17H18O3S/c1-20-17-12-11-14(13-7-3-2-4-8-13)15-9-5-6-10-16(15)21(17,18)19/h2-10,14,17H,11-12H2,1H3
InChIKeyMTLAXBVGFJVAJQ-UHFFFAOYSA-N
XLogP3.36
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-methoxy-5-phenyl-2,3,4,5-tetrahydro-1λ6-benzothiepine 1,1-dioxide 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-methoxy-5-phenyl-2,3,4,5-tetrahydro-1λ6-benzothiepine 1,1-dioxide?
The IUPAC name of 2-methoxy-5-phenyl-2,3,4,5-tetrahydro-1λ6-benzothiepine 1,1-dioxide (CID 67721442) is 2-methoxy-5-phenyl-2,3,4,5-tetrahydro-1λ6-benzothiepine 1,1-dioxide.
What is the SMILES notation for 2-methoxy-5-phenyl-2,3,4,5-tetrahydro-1λ6-benzothiepine 1,1-dioxide?
The canonical SMILES for 2-methoxy-5-phenyl-2,3,4,5-tetrahydro-1λ6-benzothiepine 1,1-dioxide is COC1CCC(c2ccccc2)c2ccccc2S1(=O)=O.
What is the InChIKey of 2-methoxy-5-phenyl-2,3,4,5-tetrahydro-1λ6-benzothiepine 1,1-dioxide?
The InChIKey is MTLAXBVGFJVAJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O3S/c1-20-17-12-11-14(13-7-3-2-4-8-13)15-9-5-6-10-16(15)21(17,18)19/h2-10,14,17H,11-12H2,1H3.
What are the key properties of 2-methoxy-5-phenyl-2,3,4,5-tetrahydro-1λ6-benzothiepine 1,1-dioxide?
2-methoxy-5-phenyl-2,3,4,5-tetrahydro-1λ6-benzothiepine 1,1-dioxide has a molecular weight of 302.40 g/mol, XLogP of 3.36, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-phenyl-2,3,4,5-tetrahydro-1λ6-benzothiepine 1,1-dioxide is sourced from PubChem (CID 67721442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).