ethyl 2-[[2-[[4-(3-chlorophenyl)-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C27H26ClN5O4S3 — CID 4216145

IUPACethyl 2-[[2-[[4-(3-chlorophenyl)-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2nnc(CNC(=O)c3cccs3)n2-c2cccc(Cl)c2)sc2c1CCCC2
InChIInChI=1S/C27H26ClN5O4S3/c1-2-37-26(36)23-18-9-3-4-10-19(18)40-25(23)30-22(34)15-39-27-32-31-21(14-29-24(35)20-11-6-12-38-20)33(27)17-8-5-7-16(28)13-17/h5-8,11-13H,2-4,9-10,14-15H2,1H3,(H,29,35)(H,30,34)
InChIKeyVIJXVAKNNWZWJG-UHFFFAOYSA-N
MW616.19 g/mol
LogP5.76
Rot. Bonds10

About ethyl 2-[[2-[[4-(3-chlorophenyl)-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[[2-[[4-(3-chlorophenyl)-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 4216145) has the molecular formula C27H26ClN5O4S3 and a molecular weight of 616.19 g/mol. Its IUPAC name is ethyl 2-[[2-[[4-(3-chlorophenyl)-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[[4-(3-chlorophenyl)-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID4216145
Molecular FormulaC27H26ClN5O4S3
Molecular Weight616.19 g/mol
Exact Mass615.08
IUPAC Nameethyl 2-[[2-[[4-(3-chlorophenyl)-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2nnc(CNC(=O)c3cccs3)n2-c2cccc(Cl)c2)sc2c1CCCC2
InChIInChI=1S/C27H26ClN5O4S3/c1-2-37-26(36)23-18-9-3-4-10-19(18)40-25(23)30-22(34)15-39-27-32-31-21(14-29-24(35)20-11-6-12-38-20)33(27)17-8-5-7-16(28)13-17/h5-8,11-13H,2-4,9-10,14-15H2,1H3,(H,29,35)(H,30,34)
InChIKeyVIJXVAKNNWZWJG-UHFFFAOYSA-N
XLogP5.76
TPSA115.21 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.19
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze ethyl 2-[[2-[[4-(3-chlorophenyl)-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

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
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-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-[(4-benzyl-5-{[(3-methylphenyl)formamido]methyl}-4H-1,2,4-triazol-3-YL)sulfanyl]acetamido}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5205001
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-{[(3-fluorophenyl)formamido]methyl}-4-(2-phenylethyl)-4H-1,2,4-triazol-3-YL)sulfanyl]acetamido}-4H,5H,6H-cyclopenta[B]thiophene-3-carboxylate
CID 4171192
Ethyl 2-{2-[(4-benzyl-5-{[(2-fluorophenyl)formamido]methyl}-4H-1,2,4-triazol-3-YL)sulfanyl]acetamido}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4177551
Ethyl 2-{2-[(5-{[(2-fluorophenyl)formamido]methyl}-4-methyl-4H-1,2,4-triazol-3-YL)sulfanyl]acetamido}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4183082

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[[4-(3-chlorophenyl)-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-[[4-(3-chlorophenyl)-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 4216145) is ethyl 2-[[2-[[4-(3-chlorophenyl)-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[[4-(3-chlorophenyl)-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-[[4-(3-chlorophenyl)-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CSc2nnc(CNC(=O)c3cccs3)n2-c2cccc(Cl)c2)sc2c1CCCC2.
What is the InChIKey of ethyl 2-[[2-[[4-(3-chlorophenyl)-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is VIJXVAKNNWZWJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClN5O4S3/c1-2-37-26(36)23-18-9-3-4-10-19(18)40-25(23)30-22(34)15-39-27-32-31-21(14-29-24(35)20-11-6-12-38-20)33(27)17-8-5-7-16(28)13-17/h5-8,11-13H,2-4,9-10,14-15H2,1H3,(H,29,35)(H,30,34).
What are the key properties of ethyl 2-[[2-[[4-(3-chlorophenyl)-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[[2-[[4-(3-chlorophenyl)-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 616.19 g/mol, XLogP of 5.76, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[[4-(3-chlorophenyl)-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 4216145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).