methyl 5-[(2S)-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C20H28N4O3S — CID 7817586

IUPACmethyl 5-[(2S)-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)[C@H](C)Sc2nnc(C)n2C2CCCCC2)c1C
InChIInChI=1S/C20H28N4O3S/c1-11-16(19(26)27-5)12(2)21-17(11)18(25)13(3)28-20-23-22-14(4)24(20)15-9-7-6-8-10-15/h13,15,21H,6-10H2,1-5H3/t13-/m0/s1
InChIKeyCLUFFAMGEPLCBB-ZDUSSCGKSA-N
MW404.54 g/mol
LogP4.19
Rot. Bonds6

About methyl 5-[(2S)-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

methyl 5-[(2S)-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 7817586) has the molecular formula C20H28N4O3S and a molecular weight of 404.54 g/mol. Its IUPAC name is methyl 5-[(2S)-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(2S)-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID7817586
Molecular FormulaC20H28N4O3S
Molecular Weight404.54 g/mol
Exact Mass404.19
IUPAC Namemethyl 5-[(2S)-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)[C@H](C)Sc2nnc(C)n2C2CCCCC2)c1C
InChIInChI=1S/C20H28N4O3S/c1-11-16(19(26)27-5)12(2)21-17(11)18(25)13(3)28-20-23-22-14(4)24(20)15-9-7-6-8-10-15/h13,15,21H,6-10H2,1-5H3/t13-/m0/s1
InChIKeyCLUFFAMGEPLCBB-ZDUSSCGKSA-N
XLogP4.19
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.54
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 5-[(2S)-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate with MolForge

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Related Compounds

methyl 2,4-dimethyl-5-[(2S)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-1H-pyrrole-3-carboxylate
CID 7862465
(2S)-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one
CID 7416920
(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(1-cyclohexyl-4,5-dimethylimidazol-2-yl)sulfanylpropan-1-one
CID 40687443
ethyl 5-[2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 16516630
methyl 5-[(2R)-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 40708982
(2R)-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethylpropanamide
CID 39967243
6-amino-5-[2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]-1,3-dimethylpyrimidine-2,4-dione
CID 42986879
(2S)-1-(4-bromophenyl)-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 7416859
(2R)-N-(cyclohexylcarbamoyl)-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8723378
ethyl 5-[(2R)-2-(1-cyclopropyltetrazol-5-yl)sulfanylpropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 40927663
N-[4-[2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]phenyl]methanesulfonamide
CID 43023340
(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 40702256

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(2S)-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 5-[(2S)-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 7817586) is methyl 5-[(2S)-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 5-[(2S)-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 5-[(2S)-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is COC(=O)c1c(C)[nH]c(C(=O)[C@H](C)Sc2nnc(C)n2C2CCCCC2)c1C.
What is the InChIKey of methyl 5-[(2S)-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is CLUFFAMGEPLCBB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H28N4O3S/c1-11-16(19(26)27-5)12(2)21-17(11)18(25)13(3)28-20-23-22-14(4)24(20)15-9-7-6-8-10-15/h13,15,21H,6-10H2,1-5H3/t13-/m0/s1.
What are the key properties of methyl 5-[(2S)-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
methyl 5-[(2S)-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 404.54 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(2S)-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 7817586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).