methyl 6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C13H18O2S — CID 114748207

IUPACmethyl 6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCCC1CCc2c(C(=O)OC)csc2C1
InChIInChI=1S/C13H18O2S/c1-3-4-9-5-6-10-11(13(14)15-2)8-16-12(10)7-9/h8-9H,3-7H2,1-2H3
InChIKeyCVBPOYOODYSGAF-UHFFFAOYSA-N
MW238.35 g/mol
LogP3.44
Rot. Bonds3

About methyl 6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl 6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 114748207) has the molecular formula C13H18O2S and a molecular weight of 238.35 g/mol. Its IUPAC name is methyl 6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID114748207
Molecular FormulaC13H18O2S
Molecular Weight238.35 g/mol
Exact Mass238.10
IUPAC Namemethyl 6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCCC1CCc2c(C(=O)OC)csc2C1
InChIInChI=1S/C13H18O2S/c1-3-4-9-5-6-10-11(13(14)15-2)8-16-12(10)7-9/h8-9H,3-7H2,1-2H3
InChIKeyCVBPOYOODYSGAF-UHFFFAOYSA-N
XLogP3.44
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.35
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate 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 methyl 6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 114748207) is methyl 6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCCC1CCc2c(C(=O)OC)csc2C1.
What is the InChIKey of methyl 6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is CVBPOYOODYSGAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2S/c1-3-4-9-5-6-10-11(13(14)15-2)8-16-12(10)7-9/h8-9H,3-7H2,1-2H3.
What are the key properties of methyl 6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl 6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 238.35 g/mol, XLogP of 3.44, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 114748207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).