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

C24H29N5O4S — CID 35281616

IUPACmethyl 2,4-dimethyl-5-[(2R)-2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)Sc2nnc(N3CCOCC3)n2-c2ccc(C)cc2)c1C
InChIInChI=1S/C24H29N5O4S/c1-14-6-8-18(9-7-14)29-23(28-10-12-33-13-11-28)26-27-24(29)34-17(4)21(30)20-15(2)19(16(3)25-20)22(31)32-5/h6-9,17,25H,10-13H2,1-5H3/t17-/m1/s1
InChIKeyPLYSXGSFESUHBZ-QGZVFWFLSA-N
MW483.59 g/mol
LogP3.51
Rot. Bonds7

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

methyl 2,4-dimethyl-5-[(2R)-2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-1H-pyrrole-3-carboxylate (PubChem CID 35281616) has the molecular formula C24H29N5O4S and a molecular weight of 483.59 g/mol. Its IUPAC name is methyl 2,4-dimethyl-5-[(2R)-2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 2,4-dimethyl-5-[(2R)-2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-1H-pyrrole-3-carboxylate
PubChem CID35281616
Molecular FormulaC24H29N5O4S
Molecular Weight483.59 g/mol
Exact Mass483.19
IUPAC Namemethyl 2,4-dimethyl-5-[(2R)-2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)Sc2nnc(N3CCOCC3)n2-c2ccc(C)cc2)c1C
InChIInChI=1S/C24H29N5O4S/c1-14-6-8-18(9-7-14)29-23(28-10-12-33-13-11-28)26-27-24(29)34-17(4)21(30)20-15(2)19(16(3)25-20)22(31)32-5/h6-9,17,25H,10-13H2,1-5H3/t17-/m1/s1
InChIKeyPLYSXGSFESUHBZ-QGZVFWFLSA-N
XLogP3.51
TPSA102.34 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.59
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Launch Full Analysis

Related Compounds

methyl 5-[2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 46827139
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
2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide
CID 46608831
N-(ethylcarbamoyl)-2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 46608914
2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)propanamide
CID 55423230
N-[(3,4-dimethoxyphenyl)methyl]-2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 42886886
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
methyl 2,4-dimethyl-5-(2-morpholin-4-ylpropanoyl)-1H-pyrrole-3-carboxylate
CID 17399381
1-(4-ethylphenyl)-2-[(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 154775358
methyl 5-[(2R)-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 40708982
methyl 2,4-dimethyl-5-[2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-1H-pyrrole-3-carboxylate
CID 16536297
methyl 5-[(2S)-2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7363158

Frequently Asked Questions

What is the IUPAC name of methyl 2,4-dimethyl-5-[(2R)-2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 2,4-dimethyl-5-[(2R)-2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-1H-pyrrole-3-carboxylate (CID 35281616) is methyl 2,4-dimethyl-5-[(2R)-2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 2,4-dimethyl-5-[(2R)-2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 2,4-dimethyl-5-[(2R)-2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-1H-pyrrole-3-carboxylate is COC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)Sc2nnc(N3CCOCC3)n2-c2ccc(C)cc2)c1C.
What is the InChIKey of methyl 2,4-dimethyl-5-[(2R)-2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-1H-pyrrole-3-carboxylate?
The InChIKey is PLYSXGSFESUHBZ-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H29N5O4S/c1-14-6-8-18(9-7-14)29-23(28-10-12-33-13-11-28)26-27-24(29)34-17(4)21(30)20-15(2)19(16(3)25-20)22(31)32-5/h6-9,17,25H,10-13H2,1-5H3/t17-/m1/s1.
What are the key properties of methyl 2,4-dimethyl-5-[(2R)-2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-1H-pyrrole-3-carboxylate?
methyl 2,4-dimethyl-5-[(2R)-2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-1H-pyrrole-3-carboxylate has a molecular weight of 483.59 g/mol, XLogP of 3.51, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,4-dimethyl-5-[(2R)-2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 35281616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).