diethyl 5-[[(2S)-2-[[5-[[(3,4-dimethoxybenzoyl)amino]methyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-3-methylthiophene-2,4-dicarboxylate

C33H37N5O8S2 — CID 99657427

IUPACdiethyl 5-[[(2S)-2-[[5-[[(3,4-dimethoxybenzoyl)amino]methyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)[C@H](C)Sc2nnc(CNC(=O)c3ccc(OC)c(OC)c3)n2-c2cccc(C)c2)c(C(=O)OCC)c1C
InChIInChI=1S/C33H37N5O8S2/c1-8-45-31(41)26-19(4)27(32(42)46-9-2)48-30(26)35-28(39)20(5)47-33-37-36-25(38(33)22-12-10-11-18(3)15-22)17-34-29(40)21-13-14-23(43-6)24(16-21)44-7/h10-16,20H,8-9,17H2,1-7H3,(H,34,40)(H,35,39)/t20-/m0/s1
InChIKeyKEVNECLAUVOABT-FQEVSTJZSA-N
MW695.82 g/mol
LogP5.37
Rot. Bonds14

About diethyl 5-[[(2S)-2-[[5-[[(3,4-dimethoxybenzoyl)amino]methyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-3-methylthiophene-2,4-dicarboxylate

diethyl 5-[[(2S)-2-[[5-[[(3,4-dimethoxybenzoyl)amino]methyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 99657427) has the molecular formula C33H37N5O8S2 and a molecular weight of 695.82 g/mol. Its IUPAC name is diethyl 5-[[(2S)-2-[[5-[[(3,4-dimethoxybenzoyl)amino]methyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-[[(2S)-2-[[5-[[(3,4-dimethoxybenzoyl)amino]methyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-3-methylthiophene-2,4-dicarboxylate
PubChem CID99657427
Molecular FormulaC33H37N5O8S2
Molecular Weight695.82 g/mol
Exact Mass695.21
IUPAC Namediethyl 5-[[(2S)-2-[[5-[[(3,4-dimethoxybenzoyl)amino]methyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)[C@H](C)Sc2nnc(CNC(=O)c3ccc(OC)c(OC)c3)n2-c2cccc(C)c2)c(C(=O)OCC)c1C
InChIInChI=1S/C33H37N5O8S2/c1-8-45-31(41)26-19(4)27(32(42)46-9-2)48-30(26)35-28(39)20(5)47-33-37-36-25(38(33)22-12-10-11-18(3)15-22)17-34-29(40)21-13-14-23(43-6)24(16-21)44-7/h10-16,20H,8-9,17H2,1-7H3,(H,34,40)(H,35,39)/t20-/m0/s1
InChIKeyKEVNECLAUVOABT-FQEVSTJZSA-N
XLogP5.37
TPSA159.97 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500695.82
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze diethyl 5-[[(2S)-2-[[5-[[(3,4-dimethoxybenzoyl)amino]methyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-3-methylthiophene-2,4-dicarboxylate with MolForge

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Related Compounds

diethyl 5-[2-[[5-[[(2-methoxybenzoyl)amino]methyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 3680261
ethyl 2-[[(2S)-2-[[5-[[(3,4-dimethoxybenzoyl)amino]methyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 99657419
diethyl 5-[[(2S)-2-[[5-[[(3-fluorobenzoyl)amino]methyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 99657286
diethyl 5-[[(2R)-2-[[4-(4-fluorophenyl)-5-[[(4-methoxybenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 99656797
diethyl 5-[[2-[[5-[[(3,4-dimethylbenzoyl)amino]methyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 4059105
diethyl 5-[2-[[4-(3-chlorophenyl)-5-[(furan-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 4128430
diethyl 5-[[(2S)-2-[[5-[[(2-methoxybenzoyl)amino]methyl]-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 99657485
diethyl 5-[[2-[[5-[[(2-methoxybenzoyl)amino]methyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 3463784
diethyl 5-[[(2S)-2-[[4-(4-fluorophenyl)-5-[[(4-methyl-3-nitrobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 99663249
ethyl 2-[[(2R)-2-[[5-[[(3,4-dimethoxybenzoyl)amino]methyl]-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 99657394
ethyl 2-[2-[[4-(3-methylphenyl)-5-[[(4-nitrobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4610725
diethyl 5-[2-[[5-[[(3-methoxybenzoyl)amino]methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 3286686

Frequently Asked Questions

What is the IUPAC name of diethyl 5-[[(2S)-2-[[5-[[(3,4-dimethoxybenzoyl)amino]methyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of diethyl 5-[[(2S)-2-[[5-[[(3,4-dimethoxybenzoyl)amino]methyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-3-methylthiophene-2,4-dicarboxylate (CID 99657427) is diethyl 5-[[(2S)-2-[[5-[[(3,4-dimethoxybenzoyl)amino]methyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for diethyl 5-[[(2S)-2-[[5-[[(3,4-dimethoxybenzoyl)amino]methyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for diethyl 5-[[(2S)-2-[[5-[[(3,4-dimethoxybenzoyl)amino]methyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-3-methylthiophene-2,4-dicarboxylate is CCOC(=O)c1sc(NC(=O)[C@H](C)Sc2nnc(CNC(=O)c3ccc(OC)c(OC)c3)n2-c2cccc(C)c2)c(C(=O)OCC)c1C.
What is the InChIKey of diethyl 5-[[(2S)-2-[[5-[[(3,4-dimethoxybenzoyl)amino]methyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is KEVNECLAUVOABT-FQEVSTJZSA-N. The full InChI is InChI=1S/C33H37N5O8S2/c1-8-45-31(41)26-19(4)27(32(42)46-9-2)48-30(26)35-28(39)20(5)47-33-37-36-25(38(33)22-12-10-11-18(3)15-22)17-34-29(40)21-13-14-23(43-6)24(16-21)44-7/h10-16,20H,8-9,17H2,1-7H3,(H,34,40)(H,35,39)/t20-/m0/s1.
What are the key properties of diethyl 5-[[(2S)-2-[[5-[[(3,4-dimethoxybenzoyl)amino]methyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-3-methylthiophene-2,4-dicarboxylate?
diethyl 5-[[(2S)-2-[[5-[[(3,4-dimethoxybenzoyl)amino]methyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 695.82 g/mol, XLogP of 5.37, 14 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-[[(2S)-2-[[5-[[(3,4-dimethoxybenzoyl)amino]methyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 99657427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).