ethyl 2-[[2-[[5-(4-bromo-1,5-dimethylpyrazol-3-yl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate

C24H24BrFN6O3S2 — CID 4767241

IUPACethyl 2-[[2-[[5-(4-bromo-1,5-dimethylpyrazol-3-yl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2nnc(-c3nn(C)c(C)c3Br)n2-c2ccc(F)cc2)sc(C)c1C
InChIInChI=1S/C24H24BrFN6O3S2/c1-6-35-23(34)18-12(2)14(4)37-22(18)27-17(33)11-36-24-29-28-21(20-19(25)13(3)31(5)30-20)32(24)16-9-7-15(26)8-10-16/h7-10H,6,11H2,1-5H3,(H,27,33)
InChIKeyPGFMHHGDRNOLCH-UHFFFAOYSA-N
MW607.53 g/mol
LogP5.46
Rot. Bonds8

About ethyl 2-[[2-[[5-(4-bromo-1,5-dimethylpyrazol-3-yl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate

ethyl 2-[[2-[[5-(4-bromo-1,5-dimethylpyrazol-3-yl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 4767241) has the molecular formula C24H24BrFN6O3S2 and a molecular weight of 607.53 g/mol. Its IUPAC name is ethyl 2-[[2-[[5-(4-bromo-1,5-dimethylpyrazol-3-yl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[[5-(4-bromo-1,5-dimethylpyrazol-3-yl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
PubChem CID4767241
Molecular FormulaC24H24BrFN6O3S2
Molecular Weight607.53 g/mol
Exact Mass606.05
IUPAC Nameethyl 2-[[2-[[5-(4-bromo-1,5-dimethylpyrazol-3-yl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2nnc(-c3nn(C)c(C)c3Br)n2-c2ccc(F)cc2)sc(C)c1C
InChIInChI=1S/C24H24BrFN6O3S2/c1-6-35-23(34)18-12(2)14(4)37-22(18)27-17(33)11-36-24-29-28-21(20-19(25)13(3)31(5)30-20)32(24)16-9-7-15(26)8-10-16/h7-10H,6,11H2,1-5H3,(H,27,33)
InChIKeyPGFMHHGDRNOLCH-UHFFFAOYSA-N
XLogP5.46
TPSA103.93 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.53
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze ethyl 2-[[2-[[5-(4-bromo-1,5-dimethylpyrazol-3-yl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate with MolForge

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Related Compounds

2-[2-(5-Benzotriazol-1-ylmethyl-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetylamino]-4,5-dimethyl-thiophene-3-carboxylic acid methyl ester
CID 649609
ethyl 2-{[({5-[(2-amino-1,3-thiazol-4-yl)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}thio)acetyl]amino}-4,5-dimethyl-3-thiophenecarboxylate
CID 2064335
ethyl 2-[({[4-allyl-5-(2-amino-4-methyl-1,3-thiazol-5-yl)-4H-1,2,4-triazol-3-yl]thio}acetyl)amino]-4,5-dimethyl-3-thiophenecarboxylate
CID 2947800
Ethyl 2-(2-{5-[(4,6-diaminopyrimidin-2-ylthio)methyl]-4-prop-2-enyl(1,2,4-tria zol-3-ylthio)}acetylamino)-4,5-dimethylthiophene-3-carboxylate
CID 16439114
Ethyl 2-[[3-bromo-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 3976543
methyl 2-[({[5-(4-bromo-1,5-dimethyl-1H-pyrazol-3-yl)-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4766392
ethyl 2-[({[5-(4-chloro-1,3-dimethyl-1H-pyrazol-5-yl)-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 4767050
ethyl 2-[({[5-(4-bromo-1,5-dimethyl-1H-pyrazol-3-yl)-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4767090
propan-2-yl 2-[({[5-(4-chloro-1,3-dimethyl-1H-pyrazol-5-yl)-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4767196
propan-2-yl 2-[({[5-(4-bromo-1,5-dimethyl-1H-pyrazol-3-yl)-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4767229
ethyl 2-[({[5-(4-chloro-1-methyl-1H-pyrazol-3-yl)-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 4767271
Methyl 2-({[3-bromo-5-(2-thienyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]carbonyl}amino)-4,5-dimethyl-3-thiophenecarboxylate
CID 1220952

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[[5-(4-bromo-1,5-dimethylpyrazol-3-yl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-[[5-(4-bromo-1,5-dimethylpyrazol-3-yl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate (CID 4767241) is ethyl 2-[[2-[[5-(4-bromo-1,5-dimethylpyrazol-3-yl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[[5-(4-bromo-1,5-dimethylpyrazol-3-yl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-[[5-(4-bromo-1,5-dimethylpyrazol-3-yl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CSc2nnc(-c3nn(C)c(C)c3Br)n2-c2ccc(F)cc2)sc(C)c1C.
What is the InChIKey of ethyl 2-[[2-[[5-(4-bromo-1,5-dimethylpyrazol-3-yl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is PGFMHHGDRNOLCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24BrFN6O3S2/c1-6-35-23(34)18-12(2)14(4)37-22(18)27-17(33)11-36-24-29-28-21(20-19(25)13(3)31(5)30-20)32(24)16-9-7-15(26)8-10-16/h7-10H,6,11H2,1-5H3,(H,27,33).
What are the key properties of ethyl 2-[[2-[[5-(4-bromo-1,5-dimethylpyrazol-3-yl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
ethyl 2-[[2-[[5-(4-bromo-1,5-dimethylpyrazol-3-yl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 607.53 g/mol, XLogP of 5.46, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[[5-(4-bromo-1,5-dimethylpyrazol-3-yl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 4767241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).