ethyl 6-[(3-amino-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-5-yl)methylsulfanyl]-5-cyano-2-methylpyridine-3-carboxylate

C22H23N5O2S2 — CID 24558213

IUPACethyl 6-[(3-amino-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-5-yl)methylsulfanyl]-5-cyano-2-methylpyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(SCc2nc(N)c3c4c(sc3n2)CCCCC4)nc1C
InChIInChI=1S/C22H23N5O2S2/c1-3-29-22(28)15-9-13(10-23)20(25-12(15)2)30-11-17-26-19(24)18-14-7-5-4-6-8-16(14)31-21(18)27-17/h9H,3-8,11H2,1-2H3,(H2,24,26,27)
InChIKeyAKNKPAGEMAYACG-UHFFFAOYSA-N
MW453.59 g/mol
LogP4.59
Rot. Bonds5

About ethyl 6-[(3-amino-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-5-yl)methylsulfanyl]-5-cyano-2-methylpyridine-3-carboxylate

ethyl 6-[(3-amino-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-5-yl)methylsulfanyl]-5-cyano-2-methylpyridine-3-carboxylate (PubChem CID 24558213) has the molecular formula C22H23N5O2S2 and a molecular weight of 453.59 g/mol. Its IUPAC name is ethyl 6-[(3-amino-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-5-yl)methylsulfanyl]-5-cyano-2-methylpyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[(3-amino-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-5-yl)methylsulfanyl]-5-cyano-2-methylpyridine-3-carboxylate
PubChem CID24558213
Molecular FormulaC22H23N5O2S2
Molecular Weight453.59 g/mol
Exact Mass453.13
IUPAC Nameethyl 6-[(3-amino-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-5-yl)methylsulfanyl]-5-cyano-2-methylpyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(SCc2nc(N)c3c4c(sc3n2)CCCCC4)nc1C
InChIInChI=1S/C22H23N5O2S2/c1-3-29-22(28)15-9-13(10-23)20(25-12(15)2)30-11-17-26-19(24)18-14-7-5-4-6-8-16(14)31-21(18)27-17/h9H,3-8,11H2,1-2H3,(H2,24,26,27)
InChIKeyAKNKPAGEMAYACG-UHFFFAOYSA-N
XLogP4.59
TPSA114.78 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.59
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 6-[(3-amino-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-5-yl)methylsulfanyl]-5-cyano-2-methylpyridine-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 5-cyano-6-(cyanomethylsulfanyl)-2-methylpyridine-3-carboxylate
CID 2385885
2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 17457901
ethyl 6-[[2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methylsulfanyl]-5-cyano-2-methylpyridine-3-carboxylate
CID 16556726
ethyl 4-amino-5-methyl-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanylmethyl]thieno[2,3-d]pyrimidine-6-carboxylate
CID 46658223
(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 3,5-dimethoxy-4-methylbenzoate
CID 35433087
5-(1H-benzimidazol-2-ylsulfanylmethyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine
CID 18231314
ethyl 5-cyano-2-methyl-6-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate
CID 8935272
(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 2-methoxy-5-nitrobenzoate
CID 27925429
5-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine
CID 41477281
ethyl 6-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfanyl]-5-cyano-2-methylpyridine-3-carboxylate
CID 27724312
(3-amino-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-5-yl)methyl 3-hydroxybenzoate
CID 25315948
(3-amino-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-5-yl)methyl 2-(4-ethoxyphenoxy)acetate
CID 42577053

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[(3-amino-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-5-yl)methylsulfanyl]-5-cyano-2-methylpyridine-3-carboxylate?
The IUPAC name of ethyl 6-[(3-amino-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-5-yl)methylsulfanyl]-5-cyano-2-methylpyridine-3-carboxylate (CID 24558213) is ethyl 6-[(3-amino-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-5-yl)methylsulfanyl]-5-cyano-2-methylpyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-[(3-amino-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-5-yl)methylsulfanyl]-5-cyano-2-methylpyridine-3-carboxylate?
The canonical SMILES for ethyl 6-[(3-amino-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-5-yl)methylsulfanyl]-5-cyano-2-methylpyridine-3-carboxylate is CCOC(=O)c1cc(C#N)c(SCc2nc(N)c3c4c(sc3n2)CCCCC4)nc1C.
What is the InChIKey of ethyl 6-[(3-amino-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-5-yl)methylsulfanyl]-5-cyano-2-methylpyridine-3-carboxylate?
The InChIKey is AKNKPAGEMAYACG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O2S2/c1-3-29-22(28)15-9-13(10-23)20(25-12(15)2)30-11-17-26-19(24)18-14-7-5-4-6-8-16(14)31-21(18)27-17/h9H,3-8,11H2,1-2H3,(H2,24,26,27).
What are the key properties of ethyl 6-[(3-amino-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-5-yl)methylsulfanyl]-5-cyano-2-methylpyridine-3-carboxylate?
ethyl 6-[(3-amino-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-5-yl)methylsulfanyl]-5-cyano-2-methylpyridine-3-carboxylate has a molecular weight of 453.59 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[(3-amino-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-5-yl)methylsulfanyl]-5-cyano-2-methylpyridine-3-carboxylate is sourced from PubChem (CID 24558213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).