ethyl (6S)-6-methyl-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C21H24N4O3S2 — CID 1305460

IUPACethyl (6S)-6-methyl-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CCSc2nnc3ccccn23)sc2c1CC[C@H](C)C2
InChIInChI=1S/C21H24N4O3S2/c1-3-28-20(27)18-14-8-7-13(2)12-15(14)30-19(18)22-17(26)9-11-29-21-24-23-16-6-4-5-10-25(16)21/h4-6,10,13H,3,7-9,11-12H2,1-2H3,(H,22,26)/t13-/m0/s1
InChIKeyKDLADXTWQPPPKR-ZDUSSCGKSA-N
MW444.58 g/mol
LogP4.21
Rot. Bonds7

About ethyl (6S)-6-methyl-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl (6S)-6-methyl-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 1305460) has the molecular formula C21H24N4O3S2 and a molecular weight of 444.58 g/mol. Its IUPAC name is ethyl (6S)-6-methyl-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl (6S)-6-methyl-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID1305460
Molecular FormulaC21H24N4O3S2
Molecular Weight444.58 g/mol
Exact Mass444.13
IUPAC Nameethyl (6S)-6-methyl-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CCSc2nnc3ccccn23)sc2c1CC[C@H](C)C2
InChIInChI=1S/C21H24N4O3S2/c1-3-28-20(27)18-14-8-7-13(2)12-15(14)30-19(18)22-17(26)9-11-29-21-24-23-16-6-4-5-10-25(16)21/h4-6,10,13H,3,7-9,11-12H2,1-2H3,(H,22,26)/t13-/m0/s1
InChIKeyKDLADXTWQPPPKR-ZDUSSCGKSA-N
XLogP4.21
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl (6S)-6-methyl-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

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-[3-(4-fluorophenyl)sulfanylpropanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7546343
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 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-[(4-methoxy-4-oxobutanoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 46095001
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
ethyl 6-methyl-2-[3-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 23889162
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-(1-methylimidazol-2-yl)sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3136960
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

Frequently Asked Questions

What is the IUPAC name of ethyl (6S)-6-methyl-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl (6S)-6-methyl-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 1305460) is ethyl (6S)-6-methyl-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl (6S)-6-methyl-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl (6S)-6-methyl-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CCSc2nnc3ccccn23)sc2c1CC[C@H](C)C2.
What is the InChIKey of ethyl (6S)-6-methyl-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is KDLADXTWQPPPKR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H24N4O3S2/c1-3-28-20(27)18-14-8-7-13(2)12-15(14)30-19(18)22-17(26)9-11-29-21-24-23-16-6-4-5-10-25(16)21/h4-6,10,13H,3,7-9,11-12H2,1-2H3,(H,22,26)/t13-/m0/s1.
What are the key properties of ethyl (6S)-6-methyl-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl (6S)-6-methyl-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 444.58 g/mol, XLogP of 4.21, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6S)-6-methyl-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 1305460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).