[10-(2,4-dimethylphenyl)-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-11-yl] acetate

C20H19NO2S — CID 157252332

IUPAC[10-(2,4-dimethylphenyl)-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-11-yl] acetate
SMILESCC(=O)Oc1cc2c3c(sc2nc1-c1ccc(C)cc1C)CCC3
InChIInChI=1S/C20H19NO2S/c1-11-7-8-14(12(2)9-11)19-17(23-13(3)22)10-16-15-5-4-6-18(15)24-20(16)21-19/h7-10H,4-6H2,1-3H3
InChIKeyOGYQEBWGODAZIZ-UHFFFAOYSA-N
MW337.44 g/mol
LogP4.99
Rot. Bonds2

About [10-(2,4-dimethylphenyl)-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-11-yl] acetate

[10-(2,4-dimethylphenyl)-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-11-yl] acetate (PubChem CID 157252332) has the molecular formula C20H19NO2S and a molecular weight of 337.44 g/mol. Its IUPAC name is [10-(2,4-dimethylphenyl)-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-11-yl] acetate.

Molecular Properties

Compound Name[10-(2,4-dimethylphenyl)-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-11-yl] acetate
PubChem CID157252332
Molecular FormulaC20H19NO2S
Molecular Weight337.44 g/mol
Exact Mass337.11
IUPAC Name[10-(2,4-dimethylphenyl)-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-11-yl] acetate
SMILESCC(=O)Oc1cc2c3c(sc2nc1-c1ccc(C)cc1C)CCC3
InChIInChI=1S/C20H19NO2S/c1-11-7-8-14(12(2)9-11)19-17(23-13(3)22)10-16-15-5-4-6-18(15)24-20(16)21-19/h7-10H,4-6H2,1-3H3
InChIKeyOGYQEBWGODAZIZ-UHFFFAOYSA-N
XLogP4.99
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.44
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[5-(2,4-dimethylphenyl)-2-methyl-1,3-thiazol-4-yl] acetate
CID 174634013
3-(2,4-dimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine
CID 82366303
(1S)-1-ethoxy-1-[4-(2-hydroxy-4-methylphenyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]propan-2-one
CID 136999285
(1S)-1-[4-(2-fluoro-4-methylphenyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one
CID 67890945
2-[12-(4-methylphenyl)-10-phenyl-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-11-yl]acetic acid
CID 30332391
4-fluoro-2-[11-methyl-12-(4-methylphenyl)-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-10-yl]phenol
CID 2486474
(4,9-diacetyloxy-5,6,7,8-tetrahydrophenanthren-1-yl) acetate
CID 11810420
N-(2,4-dimethylphenyl)-2-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]acetamide
CID 2383561
ethyl 4-(2-methoxy-5-methylanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2-carboxylate
CID 23735414
(6-methylnaphthalen-1-yl) acetate
CID 14143439
(7-methylnaphthalen-1-yl) acetate
CID 14143437
2-[4-(2,4-dimethylphenyl)-2-methyl-1,3-thiazol-5-yl]acetic acid
CID 3159723

Frequently Asked Questions

What is the IUPAC name of [10-(2,4-dimethylphenyl)-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-11-yl] acetate?
The IUPAC name of [10-(2,4-dimethylphenyl)-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-11-yl] acetate (CID 157252332) is [10-(2,4-dimethylphenyl)-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-11-yl] acetate.
What is the SMILES notation for [10-(2,4-dimethylphenyl)-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-11-yl] acetate?
The canonical SMILES for [10-(2,4-dimethylphenyl)-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-11-yl] acetate is CC(=O)Oc1cc2c3c(sc2nc1-c1ccc(C)cc1C)CCC3.
What is the InChIKey of [10-(2,4-dimethylphenyl)-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-11-yl] acetate?
The InChIKey is OGYQEBWGODAZIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO2S/c1-11-7-8-14(12(2)9-11)19-17(23-13(3)22)10-16-15-5-4-6-18(15)24-20(16)21-19/h7-10H,4-6H2,1-3H3.
What are the key properties of [10-(2,4-dimethylphenyl)-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-11-yl] acetate?
[10-(2,4-dimethylphenyl)-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-11-yl] acetate has a molecular weight of 337.44 g/mol, XLogP of 4.99, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [10-(2,4-dimethylphenyl)-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-11-yl] acetate is sourced from PubChem (CID 157252332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).