Methyl 2-(methoxymethyl)-5-methyl-1-benzothiophene-3-carboxylate

Name: Methyl 2-(methoxymethyl)-5-methyl-1-benzothiophene-3-carboxylate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₁₃H₁₄O₃S — CID 126592526

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPACmethyl 2-(methoxymethyl)-5-methyl-1-benzothiophene-3-carboxylate

SMILESCOCc1sc2ccc(C)cc2c1C(=O)OC

InChIInChI=1S/C13H14O3S/c1-8-4-5-10-9(6-8)12(13(14)16-3)11(17-10)7-15-2/h4-6H,7H2,1-3H3

InChIKeyKHBWFVZRKCLJFW-UHFFFAOYSA-N

MW250.32 g/mol

LogP3.14

Rot. Bonds3

About Methyl 2-(methoxymethyl)-5-methyl-1-benzothiophene-3-carboxylate

Methyl 2-(methoxymethyl)-5-methyl-1-benzothiophene-3-carboxylate (PubChem CID 126592526) has the molecular formula C₁₃H₁₄O₃S and a molecular weight of 250.32 g/mol. Its IUPAC name is methyl 2-(methoxymethyl)-5-methyl-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Name	Methyl 2-(methoxymethyl)-5-methyl-1-benzothiophene-3-carboxylate
PubChem CID	126592526
Molecular Formula	C₁₃H₁₄O₃S
Molecular Weight	250.32 g/mol
Exact Mass	250.07
IUPAC Name	methyl 2-(methoxymethyl)-5-methyl-1-benzothiophene-3-carboxylate
SMILES	COCc1sc2ccc(C)cc2c1C(=O)OC
InChI	InChI=1S/C13H14O3S/c1-8-4-5-10-9(6-8)12(13(14)16-3)11(17-10)7-15-2/h4-6H,7H2,1-3H3
InChIKey	KHBWFVZRKCLJFW-UHFFFAOYSA-N
XLogP	3.14
TPSA	35.53 Å²
H-Bond Donors
H-Bond Acceptors	4
Rotatable Bonds	3
Heavy Atoms	17
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	250.32
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of Methyl 2-(methoxymethyl)-5-methyl-1-benzothiophene-3-carboxylate?

The IUPAC name of Methyl 2-(methoxymethyl)-5-methyl-1-benzothiophene-3-carboxylate (CID 126592526) is methyl 2-(methoxymethyl)-5-methyl-1-benzothiophene-3-carboxylate.

What is the SMILES notation for Methyl 2-(methoxymethyl)-5-methyl-1-benzothiophene-3-carboxylate?

The canonical SMILES for Methyl 2-(methoxymethyl)-5-methyl-1-benzothiophene-3-carboxylate is COCc1sc2ccc(C)cc2c1C(=O)OC.

What is the InChIKey of Methyl 2-(methoxymethyl)-5-methyl-1-benzothiophene-3-carboxylate?

The InChIKey is KHBWFVZRKCLJFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O3S/c1-8-4-5-10-9(6-8)12(13(14)16-3)11(17-10)7-15-2/h4-6H,7H2,1-3H3.

What are the key properties of Methyl 2-(methoxymethyl)-5-methyl-1-benzothiophene-3-carboxylate?

Methyl 2-(methoxymethyl)-5-methyl-1-benzothiophene-3-carboxylate has a molecular weight of 250.32 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl 2-(methoxymethyl)-5-methyl-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 126592526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.

Sources

PubChem CID 126592526 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.

For research and educational use only — not medical advice. This page is compiled automatically from public databases. It is not written or reviewed by a clinician. Do not start, stop or change any treatment based on it; consult a qualified healthcare professional. Spotted an error? See our corrections policy or email hello@molforge.ai.