3-chloro-4-methyl-2-thiophen-2-yl-1-benzoxepine

C15H11ClOS — CID 941035

IUPAC3-chloro-4-methyl-2-thiophen-2-yl-1-benzoxepine
SMILESCC1=Cc2ccccc2OC(c2cccs2)=C1Cl
InChIInChI=1S/C15H11ClOS/c1-10-9-11-5-2-3-6-12(11)17-15(14(10)16)13-7-4-8-18-13/h2-9H,1H3
InChIKeyMSJHPWPYWDVFFA-UHFFFAOYSA-N
MW274.77 g/mol
LogP5.15
Rot. Bonds1

About 3-chloro-4-methyl-2-thiophen-2-yl-1-benzoxepine

3-chloro-4-methyl-2-thiophen-2-yl-1-benzoxepine (PubChem CID 941035) has the molecular formula C15H11ClOS and a molecular weight of 274.77 g/mol. Its IUPAC name is 3-chloro-4-methyl-2-thiophen-2-yl-1-benzoxepine.

Molecular Properties

Compound Name3-chloro-4-methyl-2-thiophen-2-yl-1-benzoxepine
PubChem CID941035
Molecular FormulaC15H11ClOS
Molecular Weight274.77 g/mol
Exact Mass274.02
IUPAC Name3-chloro-4-methyl-2-thiophen-2-yl-1-benzoxepine
SMILESCC1=Cc2ccccc2OC(c2cccs2)=C1Cl
InChIInChI=1S/C15H11ClOS/c1-10-9-11-5-2-3-6-12(11)17-15(14(10)16)13-7-4-8-18-13/h2-9H,1H3
InChIKeyMSJHPWPYWDVFFA-UHFFFAOYSA-N
XLogP5.15
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500274.77
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-methyl-2-thiophen-2-yl-1-benzoxepine?
The IUPAC name of 3-chloro-4-methyl-2-thiophen-2-yl-1-benzoxepine (CID 941035) is 3-chloro-4-methyl-2-thiophen-2-yl-1-benzoxepine.
What is the SMILES notation for 3-chloro-4-methyl-2-thiophen-2-yl-1-benzoxepine?
The canonical SMILES for 3-chloro-4-methyl-2-thiophen-2-yl-1-benzoxepine is CC1=Cc2ccccc2OC(c2cccs2)=C1Cl.
What is the InChIKey of 3-chloro-4-methyl-2-thiophen-2-yl-1-benzoxepine?
The InChIKey is MSJHPWPYWDVFFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClOS/c1-10-9-11-5-2-3-6-12(11)17-15(14(10)16)13-7-4-8-18-13/h2-9H,1H3.
What are the key properties of 3-chloro-4-methyl-2-thiophen-2-yl-1-benzoxepine?
3-chloro-4-methyl-2-thiophen-2-yl-1-benzoxepine has a molecular weight of 274.77 g/mol, XLogP of 5.15, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-methyl-2-thiophen-2-yl-1-benzoxepine is sourced from PubChem (CID 941035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).