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

C31H32FN5O7S2 — CID 99656797

IUPACdiethyl 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
SMILESCCOC(=O)c1sc(NC(=O)[C@@H](C)Sc2nnc(CNC(=O)c3ccc(OC)cc3)n2-c2ccc(F)cc2)c(C(=O)OCC)c1C
InChIInChI=1S/C31H32FN5O7S2/c1-6-43-29(40)24-17(3)25(30(41)44-7-2)46-28(24)34-26(38)18(4)45-31-36-35-23(37(31)21-12-10-20(32)11-13-21)16-33-27(39)19-8-14-22(42-5)15-9-19/h8-15,18H,6-7,16H2,1-5H3,(H,33,39)(H,34,38)/t18-/m1/s1
InChIKeyQODOIIHTAXCPBV-GOSISDBHSA-N
MW669.76 g/mol
LogP5.19
Rot. Bonds13

About 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

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 (PubChem CID 99656797) has the molecular formula C31H32FN5O7S2 and a molecular weight of 669.76 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namediethyl 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
PubChem CID99656797
Molecular FormulaC31H32FN5O7S2
Molecular Weight669.76 g/mol
Exact Mass669.17
IUPAC Namediethyl 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
SMILESCCOC(=O)c1sc(NC(=O)[C@@H](C)Sc2nnc(CNC(=O)c3ccc(OC)cc3)n2-c2ccc(F)cc2)c(C(=O)OCC)c1C
InChIInChI=1S/C31H32FN5O7S2/c1-6-43-29(40)24-17(3)25(30(41)44-7-2)46-28(24)34-26(38)18(4)45-31-36-35-23(37(31)21-12-10-20(32)11-13-21)16-33-27(39)19-8-14-22(42-5)15-9-19/h8-15,18H,6-7,16H2,1-5H3,(H,33,39)(H,34,38)/t18-/m1/s1
InChIKeyQODOIIHTAXCPBV-GOSISDBHSA-N
XLogP5.19
TPSA150.74 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500669.76
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 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 with MolForge

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Related Compounds

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-[[(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
diethyl 5-[[(2R)-2-[[4-(4-ethoxyphenyl)-5-[[(2-fluorobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 99657435
ethyl 2-[2-[[5-[[(3,5-dimethoxybenzoyl)amino]methyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 5146794
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
diethyl 5-[[(2R)-2-[[5-[[(4-tert-butylbenzoyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 98229169
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
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
ethyl 2-[2-[[4-(4-fluorophenyl)-5-[[(4-nitrobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 5169788
ethyl 2-[[(2R)-2-[[5-[[(4-methoxybenzoyl)amino]methyl]-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 99656812
ethyl 2-[[(2R)-2-[[5-[[(4-methoxybenzoyl)amino]methyl]-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 99656814
diethyl 5-[[(2R)-2-[[4-butyl-5-[[[2-(4-methoxyphenyl)acetyl]amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 99657126

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)c1sc(NC(=O)[C@@H](C)Sc2nnc(CNC(=O)c3ccc(OC)cc3)n2-c2ccc(F)cc2)c(C(=O)OCC)c1C.
What is the InChIKey of 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?
The InChIKey is QODOIIHTAXCPBV-GOSISDBHSA-N. The full InChI is InChI=1S/C31H32FN5O7S2/c1-6-43-29(40)24-17(3)25(30(41)44-7-2)46-28(24)34-26(38)18(4)45-31-36-35-23(37(31)21-12-10-20(32)11-13-21)16-33-27(39)19-8-14-22(42-5)15-9-19/h8-15,18H,6-7,16H2,1-5H3,(H,33,39)(H,34,38)/t18-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 669.76 g/mol, XLogP of 5.19, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 99656797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).