methyl 2,4-dimethyl-5-[2-[(2-methylphenyl)methylsulfanyl]acetyl]-1H-pyrrole-3-carboxylate

C18H21NO3S — CID 112776859

IUPACmethyl 2,4-dimethyl-5-[2-[(2-methylphenyl)methylsulfanyl]acetyl]-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)CSCc2ccccc2C)c1C
InChIInChI=1S/C18H21NO3S/c1-11-7-5-6-8-14(11)9-23-10-15(20)17-12(2)16(13(3)19-17)18(21)22-4/h5-8,19H,9-10H2,1-4H3
InChIKeyJIQQKWZLMXOAEA-UHFFFAOYSA-N
MW331.44 g/mol
LogP3.84
Rot. Bonds6

About methyl 2,4-dimethyl-5-[2-[(2-methylphenyl)methylsulfanyl]acetyl]-1H-pyrrole-3-carboxylate

methyl 2,4-dimethyl-5-[2-[(2-methylphenyl)methylsulfanyl]acetyl]-1H-pyrrole-3-carboxylate (PubChem CID 112776859) has the molecular formula C18H21NO3S and a molecular weight of 331.44 g/mol. Its IUPAC name is methyl 2,4-dimethyl-5-[2-[(2-methylphenyl)methylsulfanyl]acetyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 2,4-dimethyl-5-[2-[(2-methylphenyl)methylsulfanyl]acetyl]-1H-pyrrole-3-carboxylate
PubChem CID112776859
Molecular FormulaC18H21NO3S
Molecular Weight331.44 g/mol
Exact Mass331.12
IUPAC Namemethyl 2,4-dimethyl-5-[2-[(2-methylphenyl)methylsulfanyl]acetyl]-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)CSCc2ccccc2C)c1C
InChIInChI=1S/C18H21NO3S/c1-11-7-5-6-8-14(11)9-23-10-15(20)17-12(2)16(13(3)19-17)18(21)22-4/h5-8,19H,9-10H2,1-4H3
InChIKeyJIQQKWZLMXOAEA-UHFFFAOYSA-N
XLogP3.84
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2,4-dimethyl-5-[(2S)-2-[methyl-[(2-methylphenyl)methyl]amino]propanoyl]-1H-pyrrole-3-carboxylate
CID 8516723
methyl 2,4-dimethyl-5-[2-[3-(2-methylphenoxy)propanoyloxy]acetyl]-1H-pyrrole-3-carboxylate
CID 30026362
methyl 5-[2-(2,3-dimethylpyridin-1-ium-1-yl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 8828237
methyl 2,4-dimethyl-5-[2-(2-methylquinazolin-4-yl)sulfanylacetyl]-1H-pyrrole-3-carboxylate
CID 84601710
1-(2-methylphenyl)-2-[(2-methylphenyl)methylsulfanyl]ethanone
CID 62771239
methyl 5-[(2S)-2-[2-(2-chlorophenyl)acetyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 8633023
methyl 5-[(2R)-2-[2-(2-chlorophenyl)acetyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 8633019
methyl 2,4-dimethyl-5-[4-[2-[(2-methylphenyl)methylamino]-2-oxoethyl]piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
CID 50787554
methyl 5-(4-methoxy-3,4-dioxobutanoyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 99110372
methyl 5-[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 2490660
methyl 5-[(2-hydroxyphenyl)methyl-methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 51083201
methyl 5-[2-(4-benzylpiperazin-1-yl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 4849232

Frequently Asked Questions

What is the IUPAC name of methyl 2,4-dimethyl-5-[2-[(2-methylphenyl)methylsulfanyl]acetyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 2,4-dimethyl-5-[2-[(2-methylphenyl)methylsulfanyl]acetyl]-1H-pyrrole-3-carboxylate (CID 112776859) is methyl 2,4-dimethyl-5-[2-[(2-methylphenyl)methylsulfanyl]acetyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 2,4-dimethyl-5-[2-[(2-methylphenyl)methylsulfanyl]acetyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 2,4-dimethyl-5-[2-[(2-methylphenyl)methylsulfanyl]acetyl]-1H-pyrrole-3-carboxylate is COC(=O)c1c(C)[nH]c(C(=O)CSCc2ccccc2C)c1C.
What is the InChIKey of methyl 2,4-dimethyl-5-[2-[(2-methylphenyl)methylsulfanyl]acetyl]-1H-pyrrole-3-carboxylate?
The InChIKey is JIQQKWZLMXOAEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3S/c1-11-7-5-6-8-14(11)9-23-10-15(20)17-12(2)16(13(3)19-17)18(21)22-4/h5-8,19H,9-10H2,1-4H3.
What are the key properties of methyl 2,4-dimethyl-5-[2-[(2-methylphenyl)methylsulfanyl]acetyl]-1H-pyrrole-3-carboxylate?
methyl 2,4-dimethyl-5-[2-[(2-methylphenyl)methylsulfanyl]acetyl]-1H-pyrrole-3-carboxylate has a molecular weight of 331.44 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,4-dimethyl-5-[2-[(2-methylphenyl)methylsulfanyl]acetyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 112776859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).