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

C21H21NO3S — CID 66597212

IUPACmethyl 2-[12-(4-methoxyphenyl)-10-methyl-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-11-yl]acetate
SMILESCOC(=O)Cc1c(C)nc2sc3c(c2c1-c1ccc(OC)cc1)CCC3
InChIInChI=1S/C21H21NO3S/c1-12-16(11-18(23)25-3)19(13-7-9-14(24-2)10-8-13)20-15-5-4-6-17(15)26-21(20)22-12/h7-10H,4-6,11H2,1-3H3
InChIKeyYJXOIRQHQCMEFQ-UHFFFAOYSA-N
MW367.47 g/mol
LogP4.48
Rot. Bonds4

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

methyl 2-[12-(4-methoxyphenyl)-10-methyl-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-11-yl]acetate (PubChem CID 66597212) has the molecular formula C21H21NO3S and a molecular weight of 367.47 g/mol. Its IUPAC name is methyl 2-[12-(4-methoxyphenyl)-10-methyl-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-11-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[12-(4-methoxyphenyl)-10-methyl-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-11-yl]acetate
PubChem CID66597212
Molecular FormulaC21H21NO3S
Molecular Weight367.47 g/mol
Exact Mass367.12
IUPAC Namemethyl 2-[12-(4-methoxyphenyl)-10-methyl-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-11-yl]acetate
SMILESCOC(=O)Cc1c(C)nc2sc3c(c2c1-c1ccc(OC)cc1)CCC3
InChIInChI=1S/C21H21NO3S/c1-12-16(11-18(23)25-3)19(13-7-9-14(24-2)10-8-13)20-15-5-4-6-17(15)26-21(20)22-12/h7-10H,4-6,11H2,1-3H3
InChIKeyYJXOIRQHQCMEFQ-UHFFFAOYSA-N
XLogP4.48
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-[12-(4-methoxyphenyl)-10-methyl-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-11-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[12-(4-methoxyphenyl)-10-methyl-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-11-yl]acetate?
The IUPAC name of methyl 2-[12-(4-methoxyphenyl)-10-methyl-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-11-yl]acetate (CID 66597212) is methyl 2-[12-(4-methoxyphenyl)-10-methyl-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 methyl 2-[12-(4-methoxyphenyl)-10-methyl-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-11-yl]acetate?
The canonical SMILES for methyl 2-[12-(4-methoxyphenyl)-10-methyl-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-11-yl]acetate is COC(=O)Cc1c(C)nc2sc3c(c2c1-c1ccc(OC)cc1)CCC3.
What is the InChIKey of methyl 2-[12-(4-methoxyphenyl)-10-methyl-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-11-yl]acetate?
The InChIKey is YJXOIRQHQCMEFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO3S/c1-12-16(11-18(23)25-3)19(13-7-9-14(24-2)10-8-13)20-15-5-4-6-17(15)26-21(20)22-12/h7-10H,4-6,11H2,1-3H3.
What are the key properties of methyl 2-[12-(4-methoxyphenyl)-10-methyl-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-11-yl]acetate?
methyl 2-[12-(4-methoxyphenyl)-10-methyl-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 367.47 g/mol, XLogP of 4.48, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[12-(4-methoxyphenyl)-10-methyl-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 66597212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).