(2-methoxy-4-methoxycarbonylphenyl) 3-(4-methylphenyl)thiophene-2-carboxylate

C21H18O5S — CID 22831102

IUPAC(2-methoxy-4-methoxycarbonylphenyl) 3-(4-methylphenyl)thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(OC(=O)c2sccc2-c2ccc(C)cc2)c(OC)c1
InChIInChI=1S/C21H18O5S/c1-13-4-6-14(7-5-13)16-10-11-27-19(16)21(23)26-17-9-8-15(20(22)25-3)12-18(17)24-2/h4-12H,1-3H3
InChIKeyGGIGDZVYADTBEB-UHFFFAOYSA-N
MW382.44 g/mol
LogP4.74
Rot. Bonds5

About (2-methoxy-4-methoxycarbonylphenyl) 3-(4-methylphenyl)thiophene-2-carboxylate

(2-methoxy-4-methoxycarbonylphenyl) 3-(4-methylphenyl)thiophene-2-carboxylate (PubChem CID 22831102) has the molecular formula C21H18O5S and a molecular weight of 382.44 g/mol. Its IUPAC name is (2-methoxy-4-methoxycarbonylphenyl) 3-(4-methylphenyl)thiophene-2-carboxylate.

Molecular Properties

Compound Name(2-methoxy-4-methoxycarbonylphenyl) 3-(4-methylphenyl)thiophene-2-carboxylate
PubChem CID22831102
Molecular FormulaC21H18O5S
Molecular Weight382.44 g/mol
Exact Mass382.09
IUPAC Name(2-methoxy-4-methoxycarbonylphenyl) 3-(4-methylphenyl)thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(OC(=O)c2sccc2-c2ccc(C)cc2)c(OC)c1
InChIInChI=1S/C21H18O5S/c1-13-4-6-14(7-5-13)16-10-11-27-19(16)21(23)26-17-9-8-15(20(22)25-3)12-18(17)24-2/h4-12H,1-3H3
InChIKeyGGIGDZVYADTBEB-UHFFFAOYSA-N
XLogP4.74
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-(3,4-dimethoxyanilino)-2-oxoethyl] 3-(4-methylphenyl)thiophene-2-carboxylate
CID 8922975
bis(2-methoxy-4-methylphenyl) benzene-1,4-dicarboxylate
CID 121297333
methyl 3-(4-fluorophenyl)thiophene-2-carboxylate
CID 90686203
N-(5-acetamido-2-methoxyphenyl)-3-(4-methylphenyl)thiophene-2-carboxamide
CID 16563086
N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-3-(4-methylphenyl)thiophene-2-carboxamide
CID 134052678
[3-methoxy-4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
CID 118547379
methyl 3-methoxy-4-(4-methylsulfanylbenzoyl)oxybenzoate
CID 18189723
methyl 4-(3,4-dimethoxyphenyl)benzoate
CID 14570120
(2-methoxy-4-methoxycarbonylphenyl) furan-3-carboxylate
CID 31849790
methyl 4-methoxy-3-phenylbenzoate
CID 11010121
methyl 3-methoxy-4-[3-(2-methoxy-4-methoxycarbonylphenoxy)propoxy]benzoate
CID 15167932
methyl 4-methylbenzoate
CID 91113291

Frequently Asked Questions

What is the IUPAC name of (2-methoxy-4-methoxycarbonylphenyl) 3-(4-methylphenyl)thiophene-2-carboxylate?
The IUPAC name of (2-methoxy-4-methoxycarbonylphenyl) 3-(4-methylphenyl)thiophene-2-carboxylate (CID 22831102) is (2-methoxy-4-methoxycarbonylphenyl) 3-(4-methylphenyl)thiophene-2-carboxylate.
What is the SMILES notation for (2-methoxy-4-methoxycarbonylphenyl) 3-(4-methylphenyl)thiophene-2-carboxylate?
The canonical SMILES for (2-methoxy-4-methoxycarbonylphenyl) 3-(4-methylphenyl)thiophene-2-carboxylate is COC(=O)c1ccc(OC(=O)c2sccc2-c2ccc(C)cc2)c(OC)c1.
What is the InChIKey of (2-methoxy-4-methoxycarbonylphenyl) 3-(4-methylphenyl)thiophene-2-carboxylate?
The InChIKey is GGIGDZVYADTBEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18O5S/c1-13-4-6-14(7-5-13)16-10-11-27-19(16)21(23)26-17-9-8-15(20(22)25-3)12-18(17)24-2/h4-12H,1-3H3.
What are the key properties of (2-methoxy-4-methoxycarbonylphenyl) 3-(4-methylphenyl)thiophene-2-carboxylate?
(2-methoxy-4-methoxycarbonylphenyl) 3-(4-methylphenyl)thiophene-2-carboxylate has a molecular weight of 382.44 g/mol, XLogP of 4.74, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxy-4-methoxycarbonylphenyl) 3-(4-methylphenyl)thiophene-2-carboxylate is sourced from PubChem (CID 22831102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).