ethyl 9-cyano-5-hydroxy-10-methyl-3-(4-methylphenyl)-7-thia-12-azatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraene-5-carboxylate

C22H20N2O3S — CID 154574286

IUPACethyl 9-cyano-5-hydroxy-10-methyl-3-(4-methylphenyl)-7-thia-12-azatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraene-5-carboxylate
SMILESCCOC(=O)C1(O)CSc2c(C#N)c(C)cc3cc(-c4ccc(C)cc4)c1n23
InChIInChI=1S/C22H20N2O3S/c1-4-27-21(25)22(26)12-28-20-18(11-23)14(3)9-16-10-17(19(22)24(16)20)15-7-5-13(2)6-8-15/h5-10,26H,4,12H2,1-3H3
InChIKeyTWUSEKRPCSAYNP-UHFFFAOYSA-N
MW392.48 g/mol
LogP3.95
Rot. Bonds3

About ethyl 9-cyano-5-hydroxy-10-methyl-3-(4-methylphenyl)-7-thia-12-azatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraene-5-carboxylate

ethyl 9-cyano-5-hydroxy-10-methyl-3-(4-methylphenyl)-7-thia-12-azatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraene-5-carboxylate (PubChem CID 154574286) has the molecular formula C22H20N2O3S and a molecular weight of 392.48 g/mol. Its IUPAC name is ethyl 9-cyano-5-hydroxy-10-methyl-3-(4-methylphenyl)-7-thia-12-azatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraene-5-carboxylate.

Molecular Properties

Compound Nameethyl 9-cyano-5-hydroxy-10-methyl-3-(4-methylphenyl)-7-thia-12-azatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraene-5-carboxylate
PubChem CID154574286
Molecular FormulaC22H20N2O3S
Molecular Weight392.48 g/mol
Exact Mass392.12
IUPAC Nameethyl 9-cyano-5-hydroxy-10-methyl-3-(4-methylphenyl)-7-thia-12-azatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraene-5-carboxylate
SMILESCCOC(=O)C1(O)CSc2c(C#N)c(C)cc3cc(-c4ccc(C)cc4)c1n23
InChIInChI=1S/C22H20N2O3S/c1-4-27-21(25)22(26)12-28-20-18(11-23)14(3)9-16-10-17(19(22)24(16)20)15-7-5-13(2)6-8-15/h5-10,26H,4,12H2,1-3H3
InChIKeyTWUSEKRPCSAYNP-UHFFFAOYSA-N
XLogP3.95
TPSA74.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 9-cyano-5-hydroxy-10-methyl-3-(4-methylphenyl)-7-thia-12-azatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraene-5-carboxylate with MolForge

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Related Compounds

2,6-dimethyl-4-[4-(4-methylphenyl)phenyl]benzonitrile
CID 59975018
diethyl 5-cyano-6-(4-methoxyphenyl)-1,3-dihydroindene-2,2-dicarboxylate
CID 177487752
ethyl 2-cyano-5-(4-methylphenyl)-3-oxo-1H-pyrrole-2-carboxylate
CID 102339776
ethyl 4-(5-cyano-2-methylphenyl)benzoate
CID 59822376
ethyl 3-(4-cyanophenyl)-5-(4-methylphenyl)-1H-pyrrole-2-carboxylate
CID 126601198
ethyl 3-hydroxy-6,6-bis(4-methylphenyl)-5-oxo-2H-imidazo[2,1-b][1,3]thiazole-3-carboxylate
CID 122379269
ethyl 2-[[4-(4-bromophenyl)-3-cyano-6-methyl-2-pyridinyl]sulfanyl]acetate
CID 10023329
7-amino-3-butanoyl-5-(4-methylphenyl)-2-propylpyrazolo[1,5-a]pyridine-6-carbonitrile
CID 110171482
ethyl 1-(4-methylphenyl)cyclopropane-1-carboxylate
CID 105456293
ethyl 4-cyano-1-methyl-3-(4-methylphenyl)pyrrole-2-carboxylate;propane
CID 143040541
ethyl 4-(2-cyano-4-methylphenyl)piperazine-1-carboxylate
CID 107928001
ethyl 3-[4-(2-cyanophenyl)phenyl]prop-2-ynoate
CID 11108581

Frequently Asked Questions

What is the IUPAC name of ethyl 9-cyano-5-hydroxy-10-methyl-3-(4-methylphenyl)-7-thia-12-azatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraene-5-carboxylate?
The IUPAC name of ethyl 9-cyano-5-hydroxy-10-methyl-3-(4-methylphenyl)-7-thia-12-azatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraene-5-carboxylate (CID 154574286) is ethyl 9-cyano-5-hydroxy-10-methyl-3-(4-methylphenyl)-7-thia-12-azatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraene-5-carboxylate.
What is the SMILES notation for ethyl 9-cyano-5-hydroxy-10-methyl-3-(4-methylphenyl)-7-thia-12-azatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraene-5-carboxylate?
The canonical SMILES for ethyl 9-cyano-5-hydroxy-10-methyl-3-(4-methylphenyl)-7-thia-12-azatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraene-5-carboxylate is CCOC(=O)C1(O)CSc2c(C#N)c(C)cc3cc(-c4ccc(C)cc4)c1n23.
What is the InChIKey of ethyl 9-cyano-5-hydroxy-10-methyl-3-(4-methylphenyl)-7-thia-12-azatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraene-5-carboxylate?
The InChIKey is TWUSEKRPCSAYNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O3S/c1-4-27-21(25)22(26)12-28-20-18(11-23)14(3)9-16-10-17(19(22)24(16)20)15-7-5-13(2)6-8-15/h5-10,26H,4,12H2,1-3H3.
What are the key properties of ethyl 9-cyano-5-hydroxy-10-methyl-3-(4-methylphenyl)-7-thia-12-azatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraene-5-carboxylate?
ethyl 9-cyano-5-hydroxy-10-methyl-3-(4-methylphenyl)-7-thia-12-azatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraene-5-carboxylate has a molecular weight of 392.48 g/mol, XLogP of 3.95, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 9-cyano-5-hydroxy-10-methyl-3-(4-methylphenyl)-7-thia-12-azatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraene-5-carboxylate is sourced from PubChem (CID 154574286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).