methyl 5-[2-(2-methoxy-4-methylsulfanylbenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C20H23NO6S — CID 16525095

IUPACmethyl 5-[2-(2-methoxy-4-methylsulfanylbenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)C(C)OC(=O)c2ccc(SC)cc2OC)c1C
InChIInChI=1S/C20H23NO6S/c1-10-16(20(24)26-5)11(2)21-17(10)18(22)12(3)27-19(23)14-8-7-13(28-6)9-15(14)25-4/h7-9,12,21H,1-6H3
InChIKeyKYQJSDCRHWVJDT-UHFFFAOYSA-N
MW405.47 g/mol
LogP3.58
Rot. Bonds7

About methyl 5-[2-(2-methoxy-4-methylsulfanylbenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

methyl 5-[2-(2-methoxy-4-methylsulfanylbenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 16525095) has the molecular formula C20H23NO6S and a molecular weight of 405.47 g/mol. Its IUPAC name is methyl 5-[2-(2-methoxy-4-methylsulfanylbenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[2-(2-methoxy-4-methylsulfanylbenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID16525095
Molecular FormulaC20H23NO6S
Molecular Weight405.47 g/mol
Exact Mass405.12
IUPAC Namemethyl 5-[2-(2-methoxy-4-methylsulfanylbenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)C(C)OC(=O)c2ccc(SC)cc2OC)c1C
InChIInChI=1S/C20H23NO6S/c1-10-16(20(24)26-5)11(2)21-17(10)18(22)12(3)27-19(23)14-8-7-13(28-6)9-15(14)25-4/h7-9,12,21H,1-6H3
InChIKeyKYQJSDCRHWVJDT-UHFFFAOYSA-N
XLogP3.58
TPSA94.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.47
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 5-[2-(2-methoxy-4-methylsulfanylbenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate with MolForge

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Related Compounds

methyl 5-[(2S)-2-(3-methoxynaphthalene-2-carbonyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7376933
methyl 5-[(2R)-2-(5-chloro-2-methoxybenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7291464
methyl 5-[(2S)-2-(2-chloro-4-fluorobenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7413357
methyl 5-[2-(3,4-dimethoxybenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 16525008
methyl 5-[(2S)-2-(2-fluorobenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7864246
methyl 2,4-dimethyl-5-[(2R)-2-(2-phenoxybenzoyl)oxypropanoyl]-1H-pyrrole-3-carboxylate
CID 7760836
4-O-[1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate
CID 16506521
methyl 5-[(2S)-2-(3,5-dimethoxybenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 8528651
methyl 5-[(2S)-2-(4-methoxybenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7862020
methyl 5-[(2R)-2-(3,5-dimethylbenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 8536159
methyl 5-[(2S)-2-(2,3-dichlorobenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 2557040
methyl 5-[(2R)-2-(3-methoxybenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7986107

Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-(2-methoxy-4-methylsulfanylbenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 5-[2-(2-methoxy-4-methylsulfanylbenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 16525095) is methyl 5-[2-(2-methoxy-4-methylsulfanylbenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 5-[2-(2-methoxy-4-methylsulfanylbenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 5-[2-(2-methoxy-4-methylsulfanylbenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is COC(=O)c1c(C)[nH]c(C(=O)C(C)OC(=O)c2ccc(SC)cc2OC)c1C.
What is the InChIKey of methyl 5-[2-(2-methoxy-4-methylsulfanylbenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is KYQJSDCRHWVJDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO6S/c1-10-16(20(24)26-5)11(2)21-17(10)18(22)12(3)27-19(23)14-8-7-13(28-6)9-15(14)25-4/h7-9,12,21H,1-6H3.
What are the key properties of methyl 5-[2-(2-methoxy-4-methylsulfanylbenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
methyl 5-[2-(2-methoxy-4-methylsulfanylbenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 405.47 g/mol, XLogP of 3.58, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2-(2-methoxy-4-methylsulfanylbenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 16525095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).