methyl 4-(3-methylphenyl)-1-benzothiophene-2-carboxylate

C17H14O2S — CID 66810885

IUPACmethyl 4-(3-methylphenyl)-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1cc2c(-c3cccc(C)c3)cccc2s1
InChIInChI=1S/C17H14O2S/c1-11-5-3-6-12(9-11)13-7-4-8-15-14(13)10-16(20-15)17(18)19-2/h3-10H,1-2H3
InChIKeyTXKFJFKCNNBDRI-UHFFFAOYSA-N
MW282.36 g/mol
LogP4.66
Rot. Bonds2

About methyl 4-(3-methylphenyl)-1-benzothiophene-2-carboxylate

methyl 4-(3-methylphenyl)-1-benzothiophene-2-carboxylate (PubChem CID 66810885) has the molecular formula C17H14O2S and a molecular weight of 282.36 g/mol. Its IUPAC name is methyl 4-(3-methylphenyl)-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(3-methylphenyl)-1-benzothiophene-2-carboxylate
PubChem CID66810885
Molecular FormulaC17H14O2S
Molecular Weight282.36 g/mol
Exact Mass282.07
IUPAC Namemethyl 4-(3-methylphenyl)-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1cc2c(-c3cccc(C)c3)cccc2s1
InChIInChI=1S/C17H14O2S/c1-11-5-3-6-12(9-11)13-7-4-8-15-14(13)10-16(20-15)17(18)19-2/h3-10H,1-2H3
InChIKeyTXKFJFKCNNBDRI-UHFFFAOYSA-N
XLogP4.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-methylphenyl)-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 4-(3-methylphenyl)-1-benzothiophene-2-carboxylate (CID 66810885) is methyl 4-(3-methylphenyl)-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 4-(3-methylphenyl)-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 4-(3-methylphenyl)-1-benzothiophene-2-carboxylate is COC(=O)c1cc2c(-c3cccc(C)c3)cccc2s1.
What is the InChIKey of methyl 4-(3-methylphenyl)-1-benzothiophene-2-carboxylate?
The InChIKey is TXKFJFKCNNBDRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O2S/c1-11-5-3-6-12(9-11)13-7-4-8-15-14(13)10-16(20-15)17(18)19-2/h3-10H,1-2H3.
What are the key properties of methyl 4-(3-methylphenyl)-1-benzothiophene-2-carboxylate?
methyl 4-(3-methylphenyl)-1-benzothiophene-2-carboxylate has a molecular weight of 282.36 g/mol, XLogP of 4.66, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-methylphenyl)-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 66810885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).