ethyl 2-[[2-[[4-(4-bromophenyl)-5-[[(2-fluorobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

C28H25BrFN5O4S2 — CID 3481083

IUPACethyl 2-[[2-[[4-(4-bromophenyl)-5-[[(2-fluorobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2nnc(CNC(=O)c3ccccc3F)n2-c2ccc(Br)cc2)sc2c1CCC2
InChIInChI=1S/C28H25BrFN5O4S2/c1-2-39-27(38)24-19-7-5-9-21(19)41-26(24)32-23(36)15-40-28-34-33-22(35(28)17-12-10-16(29)11-13-17)14-31-25(37)18-6-3-4-8-20(18)30/h3-4,6,8,10-13H,2,5,7,9,14-15H2,1H3,(H,31,37)(H,32,36)
InChIKeyMZOCNUSVHNXPCA-UHFFFAOYSA-N
MW658.58 g/mol
LogP5.56
Rot. Bonds10

About ethyl 2-[[2-[[4-(4-bromophenyl)-5-[[(2-fluorobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

ethyl 2-[[2-[[4-(4-bromophenyl)-5-[[(2-fluorobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 3481083) has the molecular formula C28H25BrFN5O4S2 and a molecular weight of 658.58 g/mol. Its IUPAC name is ethyl 2-[[2-[[4-(4-bromophenyl)-5-[[(2-fluorobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[[4-(4-bromophenyl)-5-[[(2-fluorobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
PubChem CID3481083
Molecular FormulaC28H25BrFN5O4S2
Molecular Weight658.58 g/mol
Exact Mass657.05
IUPAC Nameethyl 2-[[2-[[4-(4-bromophenyl)-5-[[(2-fluorobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2nnc(CNC(=O)c3ccccc3F)n2-c2ccc(Br)cc2)sc2c1CCC2
InChIInChI=1S/C28H25BrFN5O4S2/c1-2-39-27(38)24-19-7-5-9-21(19)41-26(24)32-23(36)15-40-28-34-33-22(35(28)17-12-10-16(29)11-13-17)14-31-25(37)18-6-3-4-8-20(18)30/h3-4,6,8,10-13H,2,5,7,9,14-15H2,1H3,(H,31,37)(H,32,36)
InChIKeyMZOCNUSVHNXPCA-UHFFFAOYSA-N
XLogP5.56
TPSA115.21 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.58
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze ethyl 2-[[2-[[4-(4-bromophenyl)-5-[[(2-fluorobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-[[(2S)-2-[[5-[[(4-methyl-3-nitrobenzoyl)amino]methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 99657086
2,4-Diethyl 5-{2-[(5-{[(3-fluorophenyl)formamido]methyl}-4-(3-methylphenyl)-4H-1,2,4-triazol-3-YL)sulfanyl]propanamido}-3-methylthiophene-2,4-dicarboxylate
CID 4291732
Ethyl 2-(2-{[4-(3-methylphenyl)-5-{[(3-methylphenyl)formamido]methyl}-4H-1,2,4-triazol-3-YL]sulfanyl}acetamido)-4H,5H,6H-cyclopenta[B]thiophene-3-carboxylate
CID 4110693
Ethyl 2-{2-[(4-cyclohexyl-5-{[(3,4-dimethylphenyl)formamido]methyl}-4H-1,2,4-triazol-3-YL)sulfanyl]acetamido}-4H,5H,6H-cyclopenta[B]thiophene-3-carboxylate
CID 4248107
ethyl 2-(2-((4-benzyl-5-((2-fluorobenzamido)methyl)-4H-1,2,4-triazol-3-yl)thio)acetamido)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4386984
ethyl 2-(2-((5-((3-fluorobenzamido)methyl)-4-(4-nitrophenyl)-4H-1,2,4-triazol-3-yl)thio)acetamido)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4651909
Ethyl 2-(2-{[4-(4-fluorophenyl)-5-{[(2-fluorophenyl)formamido]methyl}-4H-1,2,4-triazol-3-YL]sulfanyl}propanamido)-4H,5H,6H-cyclopenta[B]thiophene-3-carboxylate
CID 3259073
Ethyl 2-(2-{[4-(4-fluorophenyl)-5-{[(2-fluorophenyl)formamido]methyl}-4H-1,2,4-triazol-3-YL]sulfanyl}acetamido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3373269
ethyl 2-(2-((5-((2-fluorobenzamido)methyl)-4-(4-nitrophenyl)-4H-1,2,4-triazol-3-yl)thio)acetamido)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3414682
Ethyl 2-{2-[(5-{[(2-fluorophenyl)formamido]methyl}-4-methyl-4H-1,2,4-triazol-3-YL)sulfanyl]acetamido}-4H,5H,6H,7H,8H-cyclohepta[B]thiophene-3-carboxylate
CID 3495244
Ethyl 2-(2-{[4-(4-ethoxyphenyl)-5-{[(2-fluorophenyl)formamido]methyl}-4H-1,2,4-triazol-3-YL]sulfanyl}acetamido)-4H,5H,6H-cyclopenta[B]thiophene-3-carboxylate
CID 4126616
Ethyl 2-{2-[(5-{[(2-fluorophenyl)formamido]methyl}-4-methyl-4H-1,2,4-triazol-3-YL)sulfanyl]propanamido}-4H,5H,6H-cyclopenta[B]thiophene-3-carboxylate
CID 4154776

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[[4-(4-bromophenyl)-5-[[(2-fluorobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-[[4-(4-bromophenyl)-5-[[(2-fluorobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 3481083) is ethyl 2-[[2-[[4-(4-bromophenyl)-5-[[(2-fluorobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[[4-(4-bromophenyl)-5-[[(2-fluorobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-[[4-(4-bromophenyl)-5-[[(2-fluorobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CSc2nnc(CNC(=O)c3ccccc3F)n2-c2ccc(Br)cc2)sc2c1CCC2.
What is the InChIKey of ethyl 2-[[2-[[4-(4-bromophenyl)-5-[[(2-fluorobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The InChIKey is MZOCNUSVHNXPCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25BrFN5O4S2/c1-2-39-27(38)24-19-7-5-9-21(19)41-26(24)32-23(36)15-40-28-34-33-22(35(28)17-12-10-16(29)11-13-17)14-31-25(37)18-6-3-4-8-20(18)30/h3-4,6,8,10-13H,2,5,7,9,14-15H2,1H3,(H,31,37)(H,32,36).
What are the key properties of ethyl 2-[[2-[[4-(4-bromophenyl)-5-[[(2-fluorobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
ethyl 2-[[2-[[4-(4-bromophenyl)-5-[[(2-fluorobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 658.58 g/mol, XLogP of 5.56, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[[4-(4-bromophenyl)-5-[[(2-fluorobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 3481083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).