methyl 5-methoxy-2-(4-methylsulfanylphenyl)-1-benzothiophene-3-carboxylate

C18H16O3S2 — CID 25058334

IUPACmethyl 5-methoxy-2-(4-methylsulfanylphenyl)-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc(SC)cc2)sc2ccc(OC)cc12
InChIInChI=1S/C18H16O3S2/c1-20-12-6-9-15-14(10-12)16(18(19)21-2)17(23-15)11-4-7-13(22-3)8-5-11/h4-10H,1-3H3
InChIKeyYMDDDGJIPJHXNM-UHFFFAOYSA-N
MW344.46 g/mol
LogP5.09
Rot. Bonds4

About methyl 5-methoxy-2-(4-methylsulfanylphenyl)-1-benzothiophene-3-carboxylate

methyl 5-methoxy-2-(4-methylsulfanylphenyl)-1-benzothiophene-3-carboxylate (PubChem CID 25058334) has the molecular formula C18H16O3S2 and a molecular weight of 344.46 g/mol. Its IUPAC name is methyl 5-methoxy-2-(4-methylsulfanylphenyl)-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-methoxy-2-(4-methylsulfanylphenyl)-1-benzothiophene-3-carboxylate
PubChem CID25058334
Molecular FormulaC18H16O3S2
Molecular Weight344.46 g/mol
Exact Mass344.05
IUPAC Namemethyl 5-methoxy-2-(4-methylsulfanylphenyl)-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc(SC)cc2)sc2ccc(OC)cc12
InChIInChI=1S/C18H16O3S2/c1-20-12-6-9-15-14(10-12)16(18(19)21-2)17(23-15)11-4-7-13(22-3)8-5-11/h4-10H,1-3H3
InChIKeyYMDDDGJIPJHXNM-UHFFFAOYSA-N
XLogP5.09
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.46
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-Methoxyphenyl)-3-(4-methoxybenzoyl)benzothiophene
CID 10667130
2-Ethyl-3-(4-methoxybenzoyl)benzo[b]-thiophene
CID 129781980
Ethyl 3-methyl-6-phenoxy-1-benzothiophene-2-carboxylate
CID 132022548
(E)-3-(1-benzothiophen-3-yl)-1-(3-ethoxyphenyl)prop-2-en-1-one
CID 118732208
6-Fluoro-3-(2,4,5-trifluoro-3-methoxyphenyl)benzo[b]thiophene-2-carboxylic Acid
CID 168780899
5-Methoxy-1-benzothiophene-2-carboxylic acid
CID 3008388
methyl 4-[(E)-2-[2-(4-methoxyphenyl)-1-benzothiophen-3-yl]ethenyl]benzoate
CID 25058307
Methyl 2-(3,5-dimethoxyphenyl)-5-methoxy-1-benzothiophene-3-carboxylate
CID 25058319
Methyl 5-methoxy-2-(4-methoxyphenyl)-1-benzothiophene-3-carboxylate
CID 25058323
Methyl 2-thiophen-3-yl-5-(3,4,5-trimethoxyphenyl)-1-benzothiophene-3-carboxylate
CID 25058333
Ethyl 2-fluoro-4-[5-methoxy-2-(2-methoxyphenyl)-1-benzothiophen-3-yl]benzoate
CID 44142402
Methyl 6-(4-methoxyphenyl)thieno[2,3-f][1,3]benzodioxole-7-carboxylate
CID 44142464

Frequently Asked Questions

What is the IUPAC name of methyl 5-methoxy-2-(4-methylsulfanylphenyl)-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 5-methoxy-2-(4-methylsulfanylphenyl)-1-benzothiophene-3-carboxylate (CID 25058334) is methyl 5-methoxy-2-(4-methylsulfanylphenyl)-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 5-methoxy-2-(4-methylsulfanylphenyl)-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 5-methoxy-2-(4-methylsulfanylphenyl)-1-benzothiophene-3-carboxylate is COC(=O)c1c(-c2ccc(SC)cc2)sc2ccc(OC)cc12.
What is the InChIKey of methyl 5-methoxy-2-(4-methylsulfanylphenyl)-1-benzothiophene-3-carboxylate?
The InChIKey is YMDDDGJIPJHXNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O3S2/c1-20-12-6-9-15-14(10-12)16(18(19)21-2)17(23-15)11-4-7-13(22-3)8-5-11/h4-10H,1-3H3.
What are the key properties of methyl 5-methoxy-2-(4-methylsulfanylphenyl)-1-benzothiophene-3-carboxylate?
methyl 5-methoxy-2-(4-methylsulfanylphenyl)-1-benzothiophene-3-carboxylate has a molecular weight of 344.46 g/mol, XLogP of 5.09, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methoxy-2-(4-methylsulfanylphenyl)-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 25058334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).