2-[4-(4-ethoxycarbonyl-3-methoxyphenyl)sulfanylphenyl]acetic acid

C18H18O5S — CID 91879262

IUPAC2-[4-(4-ethoxycarbonyl-3-methoxyphenyl)sulfanylphenyl]acetic acid
SMILESCCOC(=O)c1ccc(Sc2ccc(CC(=O)O)cc2)cc1OC
InChIInChI=1S/C18H18O5S/c1-3-23-18(21)15-9-8-14(11-16(15)22-2)24-13-6-4-12(5-7-13)10-17(19)20/h4-9,11H,3,10H2,1-2H3,(H,19,20)
InChIKeyHTUHAODZUGZTHJ-UHFFFAOYSA-N
MW346.40 g/mol
LogP3.65
Rot. Bonds7

About 2-[4-(4-ethoxycarbonyl-3-methoxyphenyl)sulfanylphenyl]acetic acid

2-[4-(4-ethoxycarbonyl-3-methoxyphenyl)sulfanylphenyl]acetic acid (PubChem CID 91879262) has the molecular formula C18H18O5S and a molecular weight of 346.40 g/mol. Its IUPAC name is 2-[4-(4-ethoxycarbonyl-3-methoxyphenyl)sulfanylphenyl]acetic acid.

Molecular Properties

Compound Name2-[4-(4-ethoxycarbonyl-3-methoxyphenyl)sulfanylphenyl]acetic acid
PubChem CID91879262
Molecular FormulaC18H18O5S
Molecular Weight346.40 g/mol
Exact Mass346.09
IUPAC Name2-[4-(4-ethoxycarbonyl-3-methoxyphenyl)sulfanylphenyl]acetic acid
SMILESCCOC(=O)c1ccc(Sc2ccc(CC(=O)O)cc2)cc1OC
InChIInChI=1S/C18H18O5S/c1-3-23-18(21)15-9-8-14(11-16(15)22-2)24-13-6-4-12(5-7-13)10-17(19)20/h4-9,11H,3,10H2,1-2H3,(H,19,20)
InChIKeyHTUHAODZUGZTHJ-UHFFFAOYSA-N
XLogP3.65
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.40
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[4-(carboxymethyl)phenyl]sulfanyl-2-ethoxycarbonylbenzoic acid
CID 91879258
2-[4-(4-hydroxy-3-methoxyphenyl)sulfanylphenyl]acetic acid
CID 91879791
ethyl 4-ethylsulfanyl-2-methoxybenzoate
CID 91876131
4-[4-(carboxymethyl)phenyl]sulfanyl-2-methoxycarbonylbenzoic acid
CID 91878701
2-[4-(4-ethylphenyl)sulfanylphenyl]acetic acid
CID 91879301
2-ethoxycarbonyl-5-(4-methoxyphenyl)sulfanylbenzoic acid
CID 91879093
2-[4-(3-amino-4-ethylphenyl)sulfanylphenyl]acetic acid
CID 91879347
2-(4-ethoxycarbonyl-3-hydroxyphenyl)acetic acid
CID 21261764
ethyl 2-methoxy-4-(2-methylpropyl)benzoate
CID 141306392
ethyl 2-bromo-4-(4-methoxyphenyl)sulfanylbenzoate
CID 91879101
4-(4-aminophenyl)sulfanyl-2-methoxybenzoic acid
CID 91880013
ethyl 5-(4-ethylphenyl)sulfanyl-2-iodobenzoate
CID 91878180

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-ethoxycarbonyl-3-methoxyphenyl)sulfanylphenyl]acetic acid?
The IUPAC name of 2-[4-(4-ethoxycarbonyl-3-methoxyphenyl)sulfanylphenyl]acetic acid (CID 91879262) is 2-[4-(4-ethoxycarbonyl-3-methoxyphenyl)sulfanylphenyl]acetic acid.
What is the SMILES notation for 2-[4-(4-ethoxycarbonyl-3-methoxyphenyl)sulfanylphenyl]acetic acid?
The canonical SMILES for 2-[4-(4-ethoxycarbonyl-3-methoxyphenyl)sulfanylphenyl]acetic acid is CCOC(=O)c1ccc(Sc2ccc(CC(=O)O)cc2)cc1OC.
What is the InChIKey of 2-[4-(4-ethoxycarbonyl-3-methoxyphenyl)sulfanylphenyl]acetic acid?
The InChIKey is HTUHAODZUGZTHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O5S/c1-3-23-18(21)15-9-8-14(11-16(15)22-2)24-13-6-4-12(5-7-13)10-17(19)20/h4-9,11H,3,10H2,1-2H3,(H,19,20).
What are the key properties of 2-[4-(4-ethoxycarbonyl-3-methoxyphenyl)sulfanylphenyl]acetic acid?
2-[4-(4-ethoxycarbonyl-3-methoxyphenyl)sulfanylphenyl]acetic acid has a molecular weight of 346.40 g/mol, XLogP of 3.65, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-ethoxycarbonyl-3-methoxyphenyl)sulfanylphenyl]acetic acid is sourced from PubChem (CID 91879262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).