diethyl 3-methyl-5-[[2-[[4-methyl-5-[[(2-phenoxyacetyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate

C25H29N5O7S2 — CID 4145592

IUPACdiethyl 3-methyl-5-[[2-[[4-methyl-5-[[(2-phenoxyacetyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)CSc2nnc(CNC(=O)COc3ccccc3)n2C)c(C(=O)OCC)c1C
InChIInChI=1S/C25H29N5O7S2/c1-5-35-23(33)20-15(3)21(24(34)36-6-2)39-22(20)27-19(32)14-38-25-29-28-17(30(25)4)12-26-18(31)13-37-16-10-8-7-9-11-16/h7-11H,5-6,12-14H2,1-4H3,(H,26,31)(H,27,32)
InChIKeyKRSCUGFPNXKVCE-UHFFFAOYSA-N
MW575.67 g/mol
LogP2.96
Rot. Bonds13

About diethyl 3-methyl-5-[[2-[[4-methyl-5-[[(2-phenoxyacetyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate

diethyl 3-methyl-5-[[2-[[4-methyl-5-[[(2-phenoxyacetyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate (PubChem CID 4145592) has the molecular formula C25H29N5O7S2 and a molecular weight of 575.67 g/mol. Its IUPAC name is diethyl 3-methyl-5-[[2-[[4-methyl-5-[[(2-phenoxyacetyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 3-methyl-5-[[2-[[4-methyl-5-[[(2-phenoxyacetyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate
PubChem CID4145592
Molecular FormulaC25H29N5O7S2
Molecular Weight575.67 g/mol
Exact Mass575.15
IUPAC Namediethyl 3-methyl-5-[[2-[[4-methyl-5-[[(2-phenoxyacetyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)CSc2nnc(CNC(=O)COc3ccccc3)n2C)c(C(=O)OCC)c1C
InChIInChI=1S/C25H29N5O7S2/c1-5-35-23(33)20-15(3)21(24(34)36-6-2)39-22(20)27-19(32)14-38-25-29-28-17(30(25)4)12-26-18(31)13-37-16-10-8-7-9-11-16/h7-11H,5-6,12-14H2,1-4H3,(H,26,31)(H,27,32)
InChIKeyKRSCUGFPNXKVCE-UHFFFAOYSA-N
XLogP2.96
TPSA150.74 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.67
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze diethyl 3-methyl-5-[[2-[[4-methyl-5-[[(2-phenoxyacetyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Methyl 2-[[2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 2519987
diethyl 5-[({[4-ethyl-5-(2-furyl)-4H-1,2,4-triazol-3-yl]thio}acetyl)amino]-3-methyl-2,4-thiophenedicarboxylate
CID 2942992
2,4-Diethyl 5-(2-{[4-(2-methoxyphenyl)-5-{[(4-methoxyphenyl)formamido]methyl}-4H-1,2,4-triazol-3-YL]sulfanyl}propanamido)-3-methylthiophene-2,4-dicarboxylate
CID 4428412
ethyl 2-[2-[[5-[(furan-2-carbonylamino)methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4564111
2,4-Diethyl 5-{2-[(5-{[2-(4-chlorophenoxy)acetamido]methyl}-4-methyl-4H-1,2,4-triazol-3-YL)sulfanyl]acetamido}-3-methylthiophene-2,4-dicarboxylate
CID 4652475
2-(2-{5-[(4-Methoxy-phenylamino)-methyl]-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl}-acetylamino)-4,5-dimethyl-thiophene-3-carboxylic acid ethyl ester
CID 649528
2-[2-(5-Furan-2-yl-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetylamino]-4,5-dimethyl-thiophene-3-carboxylic acid methyl ester
CID 3184394
ethyl 2-{[({5-[(2-furoylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}thio)acetyl]amino}-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 3243164
Diethyl 5-[[2-[[4-(4-fluorophenyl)-5-[(furan-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 4275749
2,4-Diethyl 5-{2-[(5-{[(2-fluorophenyl)formamido]methyl}-4-methyl-4H-1,2,4-triazol-3-YL)sulfanyl]propanamido}-3-methylthiophene-2,4-dicarboxylate
CID 3275210
2,4-Diethyl 5-{2-[(5-{[(2-fluorophenyl)formamido]methyl}-4-methyl-4H-1,2,4-triazol-3-YL)sulfanyl]acetamido}-3-methylthiophene-2,4-dicarboxylate
CID 4428901
2,4-Diethyl 5-(2-{[4-(4-ethoxyphenyl)-5-{[(2-fluorophenyl)formamido]methyl}-4H-1,2,4-triazol-3-YL]sulfanyl}acetamido)-3-methylthiophene-2,4-dicarboxylate
CID 5008731

Frequently Asked Questions

What is the IUPAC name of diethyl 3-methyl-5-[[2-[[4-methyl-5-[[(2-phenoxyacetyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate?
The IUPAC name of diethyl 3-methyl-5-[[2-[[4-methyl-5-[[(2-phenoxyacetyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate (CID 4145592) is diethyl 3-methyl-5-[[2-[[4-methyl-5-[[(2-phenoxyacetyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate.
What is the SMILES notation for diethyl 3-methyl-5-[[2-[[4-methyl-5-[[(2-phenoxyacetyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate?
The canonical SMILES for diethyl 3-methyl-5-[[2-[[4-methyl-5-[[(2-phenoxyacetyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate is CCOC(=O)c1sc(NC(=O)CSc2nnc(CNC(=O)COc3ccccc3)n2C)c(C(=O)OCC)c1C.
What is the InChIKey of diethyl 3-methyl-5-[[2-[[4-methyl-5-[[(2-phenoxyacetyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate?
The InChIKey is KRSCUGFPNXKVCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O7S2/c1-5-35-23(33)20-15(3)21(24(34)36-6-2)39-22(20)27-19(32)14-38-25-29-28-17(30(25)4)12-26-18(31)13-37-16-10-8-7-9-11-16/h7-11H,5-6,12-14H2,1-4H3,(H,26,31)(H,27,32).
What are the key properties of diethyl 3-methyl-5-[[2-[[4-methyl-5-[[(2-phenoxyacetyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate?
diethyl 3-methyl-5-[[2-[[4-methyl-5-[[(2-phenoxyacetyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate has a molecular weight of 575.67 g/mol, XLogP of 2.96, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-methyl-5-[[2-[[4-methyl-5-[[(2-phenoxyacetyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate is sourced from PubChem (CID 4145592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).