methyl 2-(4-methylphenyl)-7,8-dihydro-6H-cyclohepta[b]thiophene-5-carboxylate

C18H18O2S — CID 18472244

IUPACmethyl 2-(4-methylphenyl)-7,8-dihydro-6H-cyclohepta[b]thiophene-5-carboxylate
SMILESCOC(=O)C1=Cc2cc(-c3ccc(C)cc3)sc2CCC1
InChIInChI=1S/C18H18O2S/c1-12-6-8-13(9-7-12)17-11-15-10-14(18(19)20-2)4-3-5-16(15)21-17/h6-11H,3-5H2,1-2H3
InChIKeyWHTMZBBQFXQJQV-UHFFFAOYSA-N
MW298.41 g/mol
LogP4.62
Rot. Bonds2

About methyl 2-(4-methylphenyl)-7,8-dihydro-6H-cyclohepta[b]thiophene-5-carboxylate

methyl 2-(4-methylphenyl)-7,8-dihydro-6H-cyclohepta[b]thiophene-5-carboxylate (PubChem CID 18472244) has the molecular formula C18H18O2S and a molecular weight of 298.41 g/mol. Its IUPAC name is methyl 2-(4-methylphenyl)-7,8-dihydro-6H-cyclohepta[b]thiophene-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-(4-methylphenyl)-7,8-dihydro-6H-cyclohepta[b]thiophene-5-carboxylate
PubChem CID18472244
Molecular FormulaC18H18O2S
Molecular Weight298.41 g/mol
Exact Mass298.10
IUPAC Namemethyl 2-(4-methylphenyl)-7,8-dihydro-6H-cyclohepta[b]thiophene-5-carboxylate
SMILESCOC(=O)C1=Cc2cc(-c3ccc(C)cc3)sc2CCC1
InChIInChI=1S/C18H18O2S/c1-12-6-8-13(9-7-12)17-11-15-10-14(18(19)20-2)4-3-5-16(15)21-17/h6-11H,3-5H2,1-2H3
InChIKeyWHTMZBBQFXQJQV-UHFFFAOYSA-N
XLogP4.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-methylphenyl)-7,8-dihydro-6H-cyclohepta[b]thiophene-5-carboxylate?
The IUPAC name of methyl 2-(4-methylphenyl)-7,8-dihydro-6H-cyclohepta[b]thiophene-5-carboxylate (CID 18472244) is methyl 2-(4-methylphenyl)-7,8-dihydro-6H-cyclohepta[b]thiophene-5-carboxylate.
What is the SMILES notation for methyl 2-(4-methylphenyl)-7,8-dihydro-6H-cyclohepta[b]thiophene-5-carboxylate?
The canonical SMILES for methyl 2-(4-methylphenyl)-7,8-dihydro-6H-cyclohepta[b]thiophene-5-carboxylate is COC(=O)C1=Cc2cc(-c3ccc(C)cc3)sc2CCC1.
What is the InChIKey of methyl 2-(4-methylphenyl)-7,8-dihydro-6H-cyclohepta[b]thiophene-5-carboxylate?
The InChIKey is WHTMZBBQFXQJQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O2S/c1-12-6-8-13(9-7-12)17-11-15-10-14(18(19)20-2)4-3-5-16(15)21-17/h6-11H,3-5H2,1-2H3.
What are the key properties of methyl 2-(4-methylphenyl)-7,8-dihydro-6H-cyclohepta[b]thiophene-5-carboxylate?
methyl 2-(4-methylphenyl)-7,8-dihydro-6H-cyclohepta[b]thiophene-5-carboxylate has a molecular weight of 298.41 g/mol, XLogP of 4.62, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-methylphenyl)-7,8-dihydro-6H-cyclohepta[b]thiophene-5-carboxylate is sourced from PubChem (CID 18472244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).