ethyl 4-methoxy-3-methyl-1-benzothiophene-2-carboxylate

C13H14O3S — CID 155577564

IUPACethyl 4-methoxy-3-methyl-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2cccc(OC)c2c1C
InChIInChI=1S/C13H14O3S/c1-4-16-13(14)12-8(2)11-9(15-3)6-5-7-10(11)17-12/h5-7H,4H2,1-3H3
InChIKeyCWYDFWSBNVGAAW-UHFFFAOYSA-N
MW250.32 g/mol
LogP3.40
Rot. Bonds3

About ethyl 4-methoxy-3-methyl-1-benzothiophene-2-carboxylate

ethyl 4-methoxy-3-methyl-1-benzothiophene-2-carboxylate (PubChem CID 155577564) has the molecular formula C13H14O3S and a molecular weight of 250.32 g/mol. Its IUPAC name is ethyl 4-methoxy-3-methyl-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-methoxy-3-methyl-1-benzothiophene-2-carboxylate
PubChem CID155577564
Molecular FormulaC13H14O3S
Molecular Weight250.32 g/mol
Exact Mass250.07
IUPAC Nameethyl 4-methoxy-3-methyl-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2cccc(OC)c2c1C
InChIInChI=1S/C13H14O3S/c1-4-16-13(14)12-8(2)11-9(15-3)6-5-7-10(11)17-12/h5-7H,4H2,1-3H3
InChIKeyCWYDFWSBNVGAAW-UHFFFAOYSA-N
XLogP3.40
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-formyl-4-methyl-1-benzothiophene-2-carboxylate
CID 155577537
[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate
CID 55386263
ethyl 2-(4-fluoro-3-methyl-1-benzothiophen-2-yl)-2-oxoacetate
CID 115072689
ethyl 3-(bromomethyl)-4-(methoxymethyl)-1-benzothiophene-2-carboxylate
CID 152677428
ethyl 4-carbamoyl-5-[(2-methoxybenzoyl)amino]-3-methylthiophene-2-carboxylate
CID 7521227
[2-[(4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate
CID 55386384
[2-(azepan-1-yl)-2-oxoethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate
CID 9062031
ethyl 1-[2-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)oxyacetyl]piperidine-4-carboxylate
CID 9062022
ethyl 3-(bromomethyl)-4-(trifluoromethyl)-1-benzothiophene-2-carboxylate
CID 155577528
4-fluoro-N-(2-methoxyphenyl)-3-methyl-1-benzothiophene-2-carboxamide
CID 8776982
ethyl 3-[(2,6-difluorobenzoyl)oxymethyl]-4-fluoro-1-benzothiophene-2-carboxylate
CID 7699515
ethyl 4-fluoro-3-[(3-methoxybenzoyl)oxymethyl]-1-benzothiophene-2-carboxylate
CID 7697984

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methoxy-3-methyl-1-benzothiophene-2-carboxylate?
The IUPAC name of ethyl 4-methoxy-3-methyl-1-benzothiophene-2-carboxylate (CID 155577564) is ethyl 4-methoxy-3-methyl-1-benzothiophene-2-carboxylate.
What is the SMILES notation for ethyl 4-methoxy-3-methyl-1-benzothiophene-2-carboxylate?
The canonical SMILES for ethyl 4-methoxy-3-methyl-1-benzothiophene-2-carboxylate is CCOC(=O)c1sc2cccc(OC)c2c1C.
What is the InChIKey of ethyl 4-methoxy-3-methyl-1-benzothiophene-2-carboxylate?
The InChIKey is CWYDFWSBNVGAAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O3S/c1-4-16-13(14)12-8(2)11-9(15-3)6-5-7-10(11)17-12/h5-7H,4H2,1-3H3.
What are the key properties of ethyl 4-methoxy-3-methyl-1-benzothiophene-2-carboxylate?
ethyl 4-methoxy-3-methyl-1-benzothiophene-2-carboxylate has a molecular weight of 250.32 g/mol, XLogP of 3.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methoxy-3-methyl-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 155577564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).