ethyl (6S)-6-methyl-2-[[2-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C24H24N4O3S3 — CID 2241357

IUPACethyl (6S)-6-methyl-2-[[2-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2nnc3scc(-c4ccccc4)n23)sc2c1CC[C@H](C)C2
InChIInChI=1S/C24H24N4O3S3/c1-3-31-22(30)20-16-10-9-14(2)11-18(16)34-21(20)25-19(29)13-33-24-27-26-23-28(24)17(12-32-23)15-7-5-4-6-8-15/h4-8,12,14H,3,9-11,13H2,1-2H3,(H,25,29)/t14-/m0/s1
InChIKeyUUGJVRGKEKPIIJ-AWEZNQCLSA-N
MW512.68 g/mol
LogP5.55
Rot. Bonds7

About ethyl (6S)-6-methyl-2-[[2-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl (6S)-6-methyl-2-[[2-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 2241357) has the molecular formula C24H24N4O3S3 and a molecular weight of 512.68 g/mol. Its IUPAC name is ethyl (6S)-6-methyl-2-[[2-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl (6S)-6-methyl-2-[[2-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID2241357
Molecular FormulaC24H24N4O3S3
Molecular Weight512.68 g/mol
Exact Mass512.10
IUPAC Nameethyl (6S)-6-methyl-2-[[2-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2nnc3scc(-c4ccccc4)n23)sc2c1CC[C@H](C)C2
InChIInChI=1S/C24H24N4O3S3/c1-3-31-22(30)20-16-10-9-14(2)11-18(16)34-21(20)25-19(29)13-33-24-27-26-23-28(24)17(12-32-23)15-7-5-4-6-8-15/h4-8,12,14H,3,9-11,13H2,1-2H3,(H,25,29)/t14-/m0/s1
InChIKeyUUGJVRGKEKPIIJ-AWEZNQCLSA-N
XLogP5.55
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.68
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl (6S)-6-methyl-2-[[2-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 4,5-dimethyl-2-[[2-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 2201127
ethyl 6-methyl-2-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2910478
ethyl (6R)-2-[[2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2603809
ethyl (6S)-2-[[2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2603808
ethyl 2-[[2-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19730196
ethyl 6-methyl-2-[[2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19644210
ethyl 2-[[2-[[4-ethyl-5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 17300689
ethyl 2-[[2-[(5-ethyl-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19716802
ethyl 6-methyl-2-[[2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19725549
ethyl 2-[[2-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 17375401
ethyl (6R)-2-[[2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 8988018
ethyl (6S)-2-[[2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 8988019

Frequently Asked Questions

What is the IUPAC name of ethyl (6S)-6-methyl-2-[[2-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl (6S)-6-methyl-2-[[2-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 2241357) is ethyl (6S)-6-methyl-2-[[2-[(5-phenyl-[1,3]thiazolo[2,3-c][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 (6S)-6-methyl-2-[[2-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl (6S)-6-methyl-2-[[2-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CSc2nnc3scc(-c4ccccc4)n23)sc2c1CC[C@H](C)C2.
What is the InChIKey of ethyl (6S)-6-methyl-2-[[2-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is UUGJVRGKEKPIIJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C24H24N4O3S3/c1-3-31-22(30)20-16-10-9-14(2)11-18(16)34-21(20)25-19(29)13-33-24-27-26-23-28(24)17(12-32-23)15-7-5-4-6-8-15/h4-8,12,14H,3,9-11,13H2,1-2H3,(H,25,29)/t14-/m0/s1.
What are the key properties of ethyl (6S)-6-methyl-2-[[2-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl (6S)-6-methyl-2-[[2-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 512.68 g/mol, XLogP of 5.55, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6S)-6-methyl-2-[[2-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 2241357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).