[2-[(3-cyano-4,5-dihydrobenzo[g][1]benzothiol-2-yl)amino]-2-oxoethyl] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate

C26H21N5O3S2 — CID 23859917

IUPAC[2-[(3-cyano-4,5-dihydrobenzo[g][1]benzothiol-2-yl)amino]-2-oxoethyl] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate
SMILESCSc1nnc(C)n1-c1ccc(C(=O)OCC(=O)Nc2sc3c(c2C#N)CCc2ccccc2-3)cc1
InChIInChI=1S/C26H21N5O3S2/c1-15-29-30-26(35-2)31(15)18-10-7-17(8-11-18)25(33)34-14-22(32)28-24-21(13-27)20-12-9-16-5-3-4-6-19(16)23(20)36-24/h3-8,10-11H,9,12,14H2,1-2H3,(H,28,32)
InChIKeyGUTAZXKBKUTYTQ-UHFFFAOYSA-N
MW515.62 g/mol
LogP4.79
Rot. Bonds6

About [2-[(3-cyano-4,5-dihydrobenzo[g][1]benzothiol-2-yl)amino]-2-oxoethyl] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate

[2-[(3-cyano-4,5-dihydrobenzo[g][1]benzothiol-2-yl)amino]-2-oxoethyl] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate (PubChem CID 23859917) has the molecular formula C26H21N5O3S2 and a molecular weight of 515.62 g/mol. Its IUPAC name is [2-[(3-cyano-4,5-dihydrobenzo[g][1]benzothiol-2-yl)amino]-2-oxoethyl] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate.

Molecular Properties

Compound Name[2-[(3-cyano-4,5-dihydrobenzo[g][1]benzothiol-2-yl)amino]-2-oxoethyl] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate
PubChem CID23859917
Molecular FormulaC26H21N5O3S2
Molecular Weight515.62 g/mol
Exact Mass515.11
IUPAC Name[2-[(3-cyano-4,5-dihydrobenzo[g][1]benzothiol-2-yl)amino]-2-oxoethyl] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate
SMILESCSc1nnc(C)n1-c1ccc(C(=O)OCC(=O)Nc2sc3c(c2C#N)CCc2ccccc2-3)cc1
InChIInChI=1S/C26H21N5O3S2/c1-15-29-30-26(35-2)31(15)18-10-7-17(8-11-18)25(33)34-14-22(32)28-24-21(13-27)20-12-9-16-5-3-4-6-19(16)23(20)36-24/h3-8,10-11H,9,12,14H2,1-2H3,(H,28,32)
InChIKeyGUTAZXKBKUTYTQ-UHFFFAOYSA-N
XLogP4.79
TPSA109.90 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.62
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [2-[(3-cyano-4,5-dihydrobenzo[g][1]benzothiol-2-yl)amino]-2-oxoethyl] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate with MolForge

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Related Compounds

[2-[(3-cyano-4,5-dihydrobenzo[g][1]benzothiol-2-yl)amino]-2-oxoethyl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate
CID 23802761
[2-(cyclopentylamino)-2-oxoethyl] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate
CID 23802801
[2-(cycloheptylamino)-2-oxoethyl] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate
CID 23859958
[2-oxo-2-[(3-oxo-2-phenyl-1H-pyrazol-5-yl)amino]ethyl] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate
CID 23943605
[2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 4-methylsulfanylbenzoate
CID 8507527
2-[(5R)-2-amino-4-oxo-1,3-thiazol-5-yl]-N-(3-cyano-4,5-dihydrobenzo[g][1]benzothiol-2-yl)acetamide
CID 40602337
(2-carbazol-9-yl-2-oxoethyl) 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate
CID 23773661
[2-oxo-2-[4-(pyrimidin-2-ylsulfamoyl)anilino]ethyl] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate
CID 25038462
[2-[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate
CID 23831438
N-(3-cyano-4,5-dihydrobenzo[g][1]benzothiol-2-yl)-3-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]propanamide
CID 23804419
ethyl 2-[3-[[6-amino-3,5-dicyano-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]propanoylamino]-4,5-dihydrobenzo[g][1]benzothiole-3-carboxylate
CID 23746228
ethyl 2-[3-[(3-cyano-6-propan-2-yl-2-pyridinyl)sulfanyl]propanoylamino]-4,5-dihydrobenzo[g][1]benzothiole-3-carboxylate
CID 23889473

Frequently Asked Questions

What is the IUPAC name of [2-[(3-cyano-4,5-dihydrobenzo[g][1]benzothiol-2-yl)amino]-2-oxoethyl] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate?
The IUPAC name of [2-[(3-cyano-4,5-dihydrobenzo[g][1]benzothiol-2-yl)amino]-2-oxoethyl] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate (CID 23859917) is [2-[(3-cyano-4,5-dihydrobenzo[g][1]benzothiol-2-yl)amino]-2-oxoethyl] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate.
What is the SMILES notation for [2-[(3-cyano-4,5-dihydrobenzo[g][1]benzothiol-2-yl)amino]-2-oxoethyl] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate?
The canonical SMILES for [2-[(3-cyano-4,5-dihydrobenzo[g][1]benzothiol-2-yl)amino]-2-oxoethyl] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate is CSc1nnc(C)n1-c1ccc(C(=O)OCC(=O)Nc2sc3c(c2C#N)CCc2ccccc2-3)cc1.
What is the InChIKey of [2-[(3-cyano-4,5-dihydrobenzo[g][1]benzothiol-2-yl)amino]-2-oxoethyl] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate?
The InChIKey is GUTAZXKBKUTYTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N5O3S2/c1-15-29-30-26(35-2)31(15)18-10-7-17(8-11-18)25(33)34-14-22(32)28-24-21(13-27)20-12-9-16-5-3-4-6-19(16)23(20)36-24/h3-8,10-11H,9,12,14H2,1-2H3,(H,28,32).
What are the key properties of [2-[(3-cyano-4,5-dihydrobenzo[g][1]benzothiol-2-yl)amino]-2-oxoethyl] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate?
[2-[(3-cyano-4,5-dihydrobenzo[g][1]benzothiol-2-yl)amino]-2-oxoethyl] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate has a molecular weight of 515.62 g/mol, XLogP of 4.79, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-cyano-4,5-dihydrobenzo[g][1]benzothiol-2-yl)amino]-2-oxoethyl] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate is sourced from PubChem (CID 23859917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).