ethyl 2,5-dimethyl-1-[[4-[(3-methylsulfanylphenyl)carbamoyl]cyclohexyl]methyl]pyrrole-3-carboxylate

C24H32N2O3S — CID 20917628

IUPACethyl 2,5-dimethyl-1-[[4-[(3-methylsulfanylphenyl)carbamoyl]cyclohexyl]methyl]pyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(C)n(CC2CCC(C(=O)Nc3cccc(SC)c3)CC2)c1C
InChIInChI=1S/C24H32N2O3S/c1-5-29-24(28)22-13-16(2)26(17(22)3)15-18-9-11-19(12-10-18)23(27)25-20-7-6-8-21(14-20)30-4/h6-8,13-14,18-19H,5,9-12,15H2,1-4H3,(H,25,27)
InChIKeyZHOYFUGVLGXCMK-UHFFFAOYSA-N
MW428.60 g/mol
LogP5.45
Rot. Bonds7

About ethyl 2,5-dimethyl-1-[[4-[(3-methylsulfanylphenyl)carbamoyl]cyclohexyl]methyl]pyrrole-3-carboxylate

ethyl 2,5-dimethyl-1-[[4-[(3-methylsulfanylphenyl)carbamoyl]cyclohexyl]methyl]pyrrole-3-carboxylate (PubChem CID 20917628) has the molecular formula C24H32N2O3S and a molecular weight of 428.60 g/mol. Its IUPAC name is ethyl 2,5-dimethyl-1-[[4-[(3-methylsulfanylphenyl)carbamoyl]cyclohexyl]methyl]pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2,5-dimethyl-1-[[4-[(3-methylsulfanylphenyl)carbamoyl]cyclohexyl]methyl]pyrrole-3-carboxylate
PubChem CID20917628
Molecular FormulaC24H32N2O3S
Molecular Weight428.60 g/mol
Exact Mass428.21
IUPAC Nameethyl 2,5-dimethyl-1-[[4-[(3-methylsulfanylphenyl)carbamoyl]cyclohexyl]methyl]pyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(C)n(CC2CCC(C(=O)Nc3cccc(SC)c3)CC2)c1C
InChIInChI=1S/C24H32N2O3S/c1-5-29-24(28)22-13-16(2)26(17(22)3)15-18-9-11-19(12-10-18)23(27)25-20-7-6-8-21(14-20)30-4/h6-8,13-14,18-19H,5,9-12,15H2,1-4H3,(H,25,27)
InChIKeyZHOYFUGVLGXCMK-UHFFFAOYSA-N
XLogP5.45
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.60
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-[[4-[(3-fluorophenyl)carbamoyl]cyclohexyl]methyl]-2,5-dimethylpyrrole-3-carboxylate
CID 20917613
ethyl 2,5-dimethyl-1-[[4-[2-(4-methylphenyl)ethylcarbamoyl]cyclohexyl]methyl]pyrrole-3-carboxylate
CID 20917626
ethyl 1,2,5-trimethyl-4-[4-[(3-methylsulfanylphenyl)carbamoyl]piperidin-1-yl]sulfonylpyrrole-3-carboxylate
CID 53094706
[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-(cyclopropanecarbonylamino)benzoate
CID 32961313
ethyl 4-[[2-[3-(cyclopropanecarbonylamino)phenyl]sulfanylacetyl]amino]benzoate
CID 18901321
N-[4-(cyclopropanecarbonylamino)phenyl]-1-ethyl-2,5-dimethylpyrrole-3-carboxamide
CID 24613983
ethyl 6-[3-(cyclopropanecarbonylamino)phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 42763347
ethyl 2-[2-(3-methylsulfanylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylate
CID 4284635
N-(3-methylsulfanylphenyl)-1-methylsulfonylazetidine-3-carboxamide
CID 90513206
ethyl 3-(piperidine-3-carbonylamino)benzoate
CID 61260625
1-[3-methyl-1-phenyl-4-(propanoylamino)pyrazol-5-yl]-N-(3-methylsulfanylphenyl)piperidine-4-carboxamide
CID 46358606
ethyl 2-[4-(cyclopropanecarbonylamino)anilino]benzoate
CID 112989771

Frequently Asked Questions

What is the IUPAC name of ethyl 2,5-dimethyl-1-[[4-[(3-methylsulfanylphenyl)carbamoyl]cyclohexyl]methyl]pyrrole-3-carboxylate?
The IUPAC name of ethyl 2,5-dimethyl-1-[[4-[(3-methylsulfanylphenyl)carbamoyl]cyclohexyl]methyl]pyrrole-3-carboxylate (CID 20917628) is ethyl 2,5-dimethyl-1-[[4-[(3-methylsulfanylphenyl)carbamoyl]cyclohexyl]methyl]pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2,5-dimethyl-1-[[4-[(3-methylsulfanylphenyl)carbamoyl]cyclohexyl]methyl]pyrrole-3-carboxylate?
The canonical SMILES for ethyl 2,5-dimethyl-1-[[4-[(3-methylsulfanylphenyl)carbamoyl]cyclohexyl]methyl]pyrrole-3-carboxylate is CCOC(=O)c1cc(C)n(CC2CCC(C(=O)Nc3cccc(SC)c3)CC2)c1C.
What is the InChIKey of ethyl 2,5-dimethyl-1-[[4-[(3-methylsulfanylphenyl)carbamoyl]cyclohexyl]methyl]pyrrole-3-carboxylate?
The InChIKey is ZHOYFUGVLGXCMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O3S/c1-5-29-24(28)22-13-16(2)26(17(22)3)15-18-9-11-19(12-10-18)23(27)25-20-7-6-8-21(14-20)30-4/h6-8,13-14,18-19H,5,9-12,15H2,1-4H3,(H,25,27).
What are the key properties of ethyl 2,5-dimethyl-1-[[4-[(3-methylsulfanylphenyl)carbamoyl]cyclohexyl]methyl]pyrrole-3-carboxylate?
ethyl 2,5-dimethyl-1-[[4-[(3-methylsulfanylphenyl)carbamoyl]cyclohexyl]methyl]pyrrole-3-carboxylate has a molecular weight of 428.60 g/mol, XLogP of 5.45, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,5-dimethyl-1-[[4-[(3-methylsulfanylphenyl)carbamoyl]cyclohexyl]methyl]pyrrole-3-carboxylate is sourced from PubChem (CID 20917628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).