[1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-methylsulfanyl-3-phenylimidazole-4-carboxylate

C22H23N3O5S — CID 43026676

IUPAC[1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-methylsulfanyl-3-phenylimidazole-4-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)C(C)OC(=O)c2cnc(SC)n2-c2ccccc2)c1C
InChIInChI=1S/C22H23N3O5S/c1-12-17(21(28)29-4)13(2)24-18(12)19(26)14(3)30-20(27)16-11-23-22(31-5)25(16)15-9-7-6-8-10-15/h6-11,14,24H,1-5H3
InChIKeyXOLKDXOPDKTTCC-UHFFFAOYSA-N
MW441.51 g/mol
LogP3.75
Rot. Bonds7

About [1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-methylsulfanyl-3-phenylimidazole-4-carboxylate

[1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-methylsulfanyl-3-phenylimidazole-4-carboxylate (PubChem CID 43026676) has the molecular formula C22H23N3O5S and a molecular weight of 441.51 g/mol. Its IUPAC name is [1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-methylsulfanyl-3-phenylimidazole-4-carboxylate.

Molecular Properties

Compound Name[1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-methylsulfanyl-3-phenylimidazole-4-carboxylate
PubChem CID43026676
Molecular FormulaC22H23N3O5S
Molecular Weight441.51 g/mol
Exact Mass441.14
IUPAC Name[1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-methylsulfanyl-3-phenylimidazole-4-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)C(C)OC(=O)c2cnc(SC)n2-c2ccccc2)c1C
InChIInChI=1S/C22H23N3O5S/c1-12-17(21(28)29-4)13(2)24-18(12)19(26)14(3)30-20(27)16-11-23-22(31-5)25(16)15-9-7-6-8-10-15/h6-11,14,24H,1-5H3
InChIKeyXOLKDXOPDKTTCC-UHFFFAOYSA-N
XLogP3.75
TPSA103.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[(2R)-1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 5-methyl-1-phenylpyrazole-4-carboxylate
CID 25377196
methyl 5-[(2S)-2-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7275051
methyl 5-[(2S)-2-(2-fluorobenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7864246
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 2,4-dimethyl-5-[(2R)-2-[(2S)-2-phenylsulfanylpropanoyl]oxypropanoyl]-1H-pyrrole-3-carboxylate
CID 7806587
methyl 5-[(2S)-2-[(2S)-2-hydroxy-2-phenylacetyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7821870
methyl 2,4-dimethyl-5-[(2R)-2-(2-phenoxybenzoyl)oxypropanoyl]-1H-pyrrole-3-carboxylate
CID 7760836
methyl 2,4-dimethyl-5-[2-(3-pyrrol-1-ylbenzoyl)oxypropanoyl]-1H-pyrrole-3-carboxylate
CID 18199746
methyl 5-[(2S)-2-(3-methoxynaphthalene-2-carbonyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7376933
methyl 5-[(2R)-2-[(2S)-2-benzamidopropanoyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7571973
methyl 2,4-dimethyl-5-[(2R)-2-[2-(2-propoxyphenoxy)acetyl]oxypropanoyl]-1H-pyrrole-3-carboxylate
CID 7791174
[(2S)-1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 1H-indole-2-carboxylate
CID 7466148

Frequently Asked Questions

What is the IUPAC name of [1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-methylsulfanyl-3-phenylimidazole-4-carboxylate?
The IUPAC name of [1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-methylsulfanyl-3-phenylimidazole-4-carboxylate (CID 43026676) is [1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-methylsulfanyl-3-phenylimidazole-4-carboxylate.
What is the SMILES notation for [1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-methylsulfanyl-3-phenylimidazole-4-carboxylate?
The canonical SMILES for [1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-methylsulfanyl-3-phenylimidazole-4-carboxylate is COC(=O)c1c(C)[nH]c(C(=O)C(C)OC(=O)c2cnc(SC)n2-c2ccccc2)c1C.
What is the InChIKey of [1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-methylsulfanyl-3-phenylimidazole-4-carboxylate?
The InChIKey is XOLKDXOPDKTTCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O5S/c1-12-17(21(28)29-4)13(2)24-18(12)19(26)14(3)30-20(27)16-11-23-22(31-5)25(16)15-9-7-6-8-10-15/h6-11,14,24H,1-5H3.
What are the key properties of [1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-methylsulfanyl-3-phenylimidazole-4-carboxylate?
[1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-methylsulfanyl-3-phenylimidazole-4-carboxylate has a molecular weight of 441.51 g/mol, XLogP of 3.75, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-methylsulfanyl-3-phenylimidazole-4-carboxylate is sourced from PubChem (CID 43026676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).