ethyl 3,5-dimethyl-4-[2-(4-methylphenyl)sulfanylethylcarbamoyl]-1H-pyrrole-2-carboxylate

C19H24N2O3S — CID 26247512

IUPACethyl 3,5-dimethyl-4-[2-(4-methylphenyl)sulfanylethylcarbamoyl]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)NCCSc2ccc(C)cc2)c1C
InChIInChI=1S/C19H24N2O3S/c1-5-24-19(23)17-13(3)16(14(4)21-17)18(22)20-10-11-25-15-8-6-12(2)7-9-15/h6-9,21H,5,10-11H2,1-4H3,(H,20,22)
InChIKeyBMISLMJEVCXLAR-UHFFFAOYSA-N
MW360.48 g/mol
LogP3.64
Rot. Bonds7

About ethyl 3,5-dimethyl-4-[2-(4-methylphenyl)sulfanylethylcarbamoyl]-1H-pyrrole-2-carboxylate

ethyl 3,5-dimethyl-4-[2-(4-methylphenyl)sulfanylethylcarbamoyl]-1H-pyrrole-2-carboxylate (PubChem CID 26247512) has the molecular formula C19H24N2O3S and a molecular weight of 360.48 g/mol. Its IUPAC name is ethyl 3,5-dimethyl-4-[2-(4-methylphenyl)sulfanylethylcarbamoyl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3,5-dimethyl-4-[2-(4-methylphenyl)sulfanylethylcarbamoyl]-1H-pyrrole-2-carboxylate
PubChem CID26247512
Molecular FormulaC19H24N2O3S
Molecular Weight360.48 g/mol
Exact Mass360.15
IUPAC Nameethyl 3,5-dimethyl-4-[2-(4-methylphenyl)sulfanylethylcarbamoyl]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)NCCSc2ccc(C)cc2)c1C
InChIInChI=1S/C19H24N2O3S/c1-5-24-19(23)17-13(3)16(14(4)21-17)18(22)20-10-11-25-15-8-6-12(2)7-9-15/h6-9,21H,5,10-11H2,1-4H3,(H,20,22)
InChIKeyBMISLMJEVCXLAR-UHFFFAOYSA-N
XLogP3.64
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.48
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2,4-dimethyl-5-(2-phenylsulfanylethylcarbamoyl)-1H-pyrrole-3-carboxylate
CID 34440664
ethyl 4-[2-(4-chlorophenoxy)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 30502854
ethyl 3,5-dimethyl-4-(pyridin-2-ylmethylcarbamoyl)-1H-pyrrole-2-carboxylate
CID 3236702
2-O-ethyl 4-O-(2-methoxyethyl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2554554
4-acetyl-3,5-dimethyl-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-1H-pyrrole-2-carboxamide
CID 31439511
ethyl 2,4-dimethyl-5-[[(1R)-1-(4-methylphenyl)propyl]carbamoyl]-1H-pyrrole-3-carboxylate
CID 40919087
diethyl 3-methyl-5-[(4-methylphenyl)carbamoyl]-1H-pyrrole-2,4-dicarboxylate
CID 10089768
ethyl 4-[(2-ethylphenyl)carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 22515576
ethyl 3,5-dimethyl-4-[(4-methyl-2-pyridinyl)carbamoyl]-1H-pyrrole-2-carboxylate
CID 43953879
2-O-ethyl 4-O-[2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7198418
ethyl 4-[(2-chlorophenyl)carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 43953851
ethyl 5-[2-(4-bromophenyl)sulfanylacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 3686873

Frequently Asked Questions

What is the IUPAC name of ethyl 3,5-dimethyl-4-[2-(4-methylphenyl)sulfanylethylcarbamoyl]-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 3,5-dimethyl-4-[2-(4-methylphenyl)sulfanylethylcarbamoyl]-1H-pyrrole-2-carboxylate (CID 26247512) is ethyl 3,5-dimethyl-4-[2-(4-methylphenyl)sulfanylethylcarbamoyl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3,5-dimethyl-4-[2-(4-methylphenyl)sulfanylethylcarbamoyl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 3,5-dimethyl-4-[2-(4-methylphenyl)sulfanylethylcarbamoyl]-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(C(=O)NCCSc2ccc(C)cc2)c1C.
What is the InChIKey of ethyl 3,5-dimethyl-4-[2-(4-methylphenyl)sulfanylethylcarbamoyl]-1H-pyrrole-2-carboxylate?
The InChIKey is BMISLMJEVCXLAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O3S/c1-5-24-19(23)17-13(3)16(14(4)21-17)18(22)20-10-11-25-15-8-6-12(2)7-9-15/h6-9,21H,5,10-11H2,1-4H3,(H,20,22).
What are the key properties of ethyl 3,5-dimethyl-4-[2-(4-methylphenyl)sulfanylethylcarbamoyl]-1H-pyrrole-2-carboxylate?
ethyl 3,5-dimethyl-4-[2-(4-methylphenyl)sulfanylethylcarbamoyl]-1H-pyrrole-2-carboxylate has a molecular weight of 360.48 g/mol, XLogP of 3.64, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,5-dimethyl-4-[2-(4-methylphenyl)sulfanylethylcarbamoyl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 26247512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).