ethyl 2-[5-[(2R)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate

C18H24N4O5S — CID 9387722

IUPACethyl 2-[5-[(2R)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate
SMILESCCOC(=O)Cc1nnc(S[C@H](C)C(=O)Nc2ccc(OC)c(OC)c2)n1C
InChIInChI=1S/C18H24N4O5S/c1-6-27-16(23)10-15-20-21-18(22(15)3)28-11(2)17(24)19-12-7-8-13(25-4)14(9-12)26-5/h7-9,11H,6,10H2,1-5H3,(H,19,24)/t11-/m1/s1
InChIKeyUHSWRJYXTSBXJK-LLVKDONJSA-N
MW408.48 g/mol
LogP2.06
Rot. Bonds9

About ethyl 2-[5-[(2R)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate

ethyl 2-[5-[(2R)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate (PubChem CID 9387722) has the molecular formula C18H24N4O5S and a molecular weight of 408.48 g/mol. Its IUPAC name is ethyl 2-[5-[(2R)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-[(2R)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate
PubChem CID9387722
Molecular FormulaC18H24N4O5S
Molecular Weight408.48 g/mol
Exact Mass408.15
IUPAC Nameethyl 2-[5-[(2R)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate
SMILESCCOC(=O)Cc1nnc(S[C@H](C)C(=O)Nc2ccc(OC)c(OC)c2)n1C
InChIInChI=1S/C18H24N4O5S/c1-6-27-16(23)10-15-20-21-18(22(15)3)28-11(2)17(24)19-12-7-8-13(25-4)14(9-12)26-5/h7-9,11H,6,10H2,1-5H3,(H,19,24)/t11-/m1/s1
InChIKeyUHSWRJYXTSBXJK-LLVKDONJSA-N
XLogP2.06
TPSA104.57 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 2-[5-[(2R)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-[5-[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate
CID 9387448
ethyl 2-[5-[(2R)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate
CID 9387748
ethyl 2-[5-[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate
CID 9387531
ethyl 2-[5-[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate
CID 9387671
ethyl 2-[5-[(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate
CID 9387695
ethyl 2-[5-[(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate
CID 9387705
2-[[5-(3-amino-3-oxopropyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethoxyphenyl)propanamide
CID 46626061
2-[[5-[(2-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide
CID 23913575
(2R)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,4-dimethoxyphenyl)propanamide
CID 8959833
ethyl 2-[5-[(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate
CID 9387725
(2R)-N-(1,3-benzodioxol-5-yl)-2-[[5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 41002996
2-[[4-amino-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethoxyphenyl)propanamide
CID 24500209

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[(2R)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate?
The IUPAC name of ethyl 2-[5-[(2R)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate (CID 9387722) is ethyl 2-[5-[(2R)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[5-[(2R)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[5-[(2R)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate is CCOC(=O)Cc1nnc(S[C@H](C)C(=O)Nc2ccc(OC)c(OC)c2)n1C.
What is the InChIKey of ethyl 2-[5-[(2R)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate?
The InChIKey is UHSWRJYXTSBXJK-LLVKDONJSA-N. The full InChI is InChI=1S/C18H24N4O5S/c1-6-27-16(23)10-15-20-21-18(22(15)3)28-11(2)17(24)19-12-7-8-13(25-4)14(9-12)26-5/h7-9,11H,6,10H2,1-5H3,(H,19,24)/t11-/m1/s1.
What are the key properties of ethyl 2-[5-[(2R)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate?
ethyl 2-[5-[(2R)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate has a molecular weight of 408.48 g/mol, XLogP of 2.06, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-[(2R)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate is sourced from PubChem (CID 9387722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).