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

C27H26FN5O7S2 — CID 4275749

IUPACdiethyl 5-[[2-[[4-(4-fluorophenyl)-5-[(furan-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)CSc2nnc(CNC(=O)c3ccco3)n2-c2ccc(F)cc2)c(C(=O)OCC)c1C
InChIInChI=1S/C27H26FN5O7S2/c1-4-38-25(36)21-15(3)22(26(37)39-5-2)42-24(21)30-20(34)14-41-27-32-31-19(13-29-23(35)18-7-6-12-40-18)33(27)17-10-8-16(28)9-11-17/h6-12H,4-5,13-14H2,1-3H3,(H,29,35)(H,30,34)
InChIKeyNUDOJRDEEXLIAZ-UHFFFAOYSA-N
MW615.67 g/mol
LogP4.38
Rot. Bonds12

About 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

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 (PubChem CID 4275749) has the molecular formula C27H26FN5O7S2 and a molecular weight of 615.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namediethyl 5-[[2-[[4-(4-fluorophenyl)-5-[(furan-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
PubChem CID4275749
Molecular FormulaC27H26FN5O7S2
Molecular Weight615.67 g/mol
Exact Mass615.13
IUPAC Namediethyl 5-[[2-[[4-(4-fluorophenyl)-5-[(furan-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)CSc2nnc(CNC(=O)c3ccco3)n2-c2ccc(F)cc2)c(C(=O)OCC)c1C
InChIInChI=1S/C27H26FN5O7S2/c1-4-38-25(36)21-15(3)22(26(37)39-5-2)42-24(21)30-20(34)14-41-27-32-31-19(13-29-23(35)18-7-6-12-40-18)33(27)17-10-8-16(28)9-11-17/h6-12H,4-5,13-14H2,1-3H3,(H,29,35)(H,30,34)
InChIKeyNUDOJRDEEXLIAZ-UHFFFAOYSA-N
XLogP4.38
TPSA154.65 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.67
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 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 with MolForge

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Related Compounds

2-[2-(4-Furan-2-ylmethyl-5-pyridin-3-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetylamino]-4,5-dimethyl-thiophene-3-carboxylic acid methyl ester
CID 654751
Ethyl 2-[[2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 2544502
2-{5-[(4-Fluoro-phenylamino)-methyl]-4-p-tolyl-4H-[1,2,4]triazol-3-ylsulfanyl}-N-furan-2-ylmethyl-acetamide
CID 650362
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-[2-(4-Furan-2-ylmethyl-5-pyridin-4-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetylamino]-4,5-dimethyl-thiophene-3-carboxylic acid ethyl ester
CID 3167772
5-Acetyl-2-[2-(4-furan-2-ylmethyl-5-pyridin-4-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetylamino]-4-methyl-thiophene-3-carboxylic acid ethyl ester
CID 3167773
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
N-(furan-2-ylmethyl)-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 4879065
Ethyl 2-(2-{[4-(3-chlorophenyl)-5-{[(furan-2-YL)formamido]methyl}-4H-1,2,4-triazol-3-YL]sulfanyl}propanamido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5096389

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)c1sc(NC(=O)CSc2nnc(CNC(=O)c3ccco3)n2-c2ccc(F)cc2)c(C(=O)OCC)c1C.
What is the InChIKey of 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?
The InChIKey is NUDOJRDEEXLIAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN5O7S2/c1-4-38-25(36)21-15(3)22(26(37)39-5-2)42-24(21)30-20(34)14-41-27-32-31-19(13-29-23(35)18-7-6-12-40-18)33(27)17-10-8-16(28)9-11-17/h6-12H,4-5,13-14H2,1-3H3,(H,29,35)(H,30,34).
What are the key properties of 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?
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 has a molecular weight of 615.67 g/mol, XLogP of 4.38, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 4275749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).