methyl 2-[11-methyl-13-(4-methylphenyl)-5-oxa-8-thia-10-azatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl]acetate

C21H21NO3S — CID 66597223

IUPACmethyl 2-[11-methyl-13-(4-methylphenyl)-5-oxa-8-thia-10-azatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl]acetate
SMILESCOC(=O)Cc1c(C)nc2sc3c(c2c1-c1ccc(C)cc1)CCOC3
InChIInChI=1S/C21H21NO3S/c1-12-4-6-14(7-5-12)19-16(10-18(23)24-3)13(2)22-21-20(19)15-8-9-25-11-17(15)26-21/h4-7H,8-11H2,1-3H3
InChIKeyAKTMCCXRDIFACH-UHFFFAOYSA-N
MW367.47 g/mol
LogP4.37
Rot. Bonds3

About methyl 2-[11-methyl-13-(4-methylphenyl)-5-oxa-8-thia-10-azatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl]acetate

methyl 2-[11-methyl-13-(4-methylphenyl)-5-oxa-8-thia-10-azatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl]acetate (PubChem CID 66597223) has the molecular formula C21H21NO3S and a molecular weight of 367.47 g/mol. Its IUPAC name is methyl 2-[11-methyl-13-(4-methylphenyl)-5-oxa-8-thia-10-azatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[11-methyl-13-(4-methylphenyl)-5-oxa-8-thia-10-azatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl]acetate
PubChem CID66597223
Molecular FormulaC21H21NO3S
Molecular Weight367.47 g/mol
Exact Mass367.12
IUPAC Namemethyl 2-[11-methyl-13-(4-methylphenyl)-5-oxa-8-thia-10-azatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl]acetate
SMILESCOC(=O)Cc1c(C)nc2sc3c(c2c1-c1ccc(C)cc1)CCOC3
InChIInChI=1S/C21H21NO3S/c1-12-4-6-14(7-5-12)19-16(10-18(23)24-3)13(2)22-21-20(19)15-8-9-25-11-17(15)26-21/h4-7H,8-11H2,1-3H3
InChIKeyAKTMCCXRDIFACH-UHFFFAOYSA-N
XLogP4.37
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-[11-methyl-13-(4-methylphenyl)-5-oxa-8-thia-10-azatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl]acetate with MolForge

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Related Compounds

2-[11-methyl-13-(4-methylphenyl)-5-oxa-8-thia-10-azatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl]acetic acid
CID 68657610
2-methyl-5-[2-methyl-4-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]pentanoic acid
CID 66603483
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
ethyl 2-[12-(4-methylphenyl)-10-thiophen-2-yl-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-11-yl]acetate
CID 2395708
azane;[11-methyl-13-(4-methylphenyl)-8-thia-4,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl] pentanoate
CID 66785168
4-methoxy-2-[10-methyl-12-(4-methylphenyl)-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-11-yl]butanoic acid
CID 66597514
methyl 2-(2-methyl-4-phenyl-5,6,7,8-tetrahydroquinolin-3-yl)acetate
CID 70873155
2-[11-methyl-13-(4-methylphenyl)-8-thia-4,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl]pentanoic acid
CID 66597277
5-[10-methyl-12-[4-(trifluoromethyl)phenyl]-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-11-yl]pentanoic acid
CID 90281851
methyl 4-[11-(cyclopropanecarbonyl)-10-methyl-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]benzoate
CID 11516675
N-(4-fluorophenyl)-10-methyl-12-(4-methylphenyl)-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-11-carboxamide
CID 2458778
2-methyl-3-(3-methylpentan-2-yl)-4-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine
CID 151594365

Frequently Asked Questions

What is the IUPAC name of methyl 2-[11-methyl-13-(4-methylphenyl)-5-oxa-8-thia-10-azatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl]acetate?
The IUPAC name of methyl 2-[11-methyl-13-(4-methylphenyl)-5-oxa-8-thia-10-azatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl]acetate (CID 66597223) is methyl 2-[11-methyl-13-(4-methylphenyl)-5-oxa-8-thia-10-azatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl]acetate.
What is the SMILES notation for methyl 2-[11-methyl-13-(4-methylphenyl)-5-oxa-8-thia-10-azatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl]acetate?
The canonical SMILES for methyl 2-[11-methyl-13-(4-methylphenyl)-5-oxa-8-thia-10-azatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl]acetate is COC(=O)Cc1c(C)nc2sc3c(c2c1-c1ccc(C)cc1)CCOC3.
What is the InChIKey of methyl 2-[11-methyl-13-(4-methylphenyl)-5-oxa-8-thia-10-azatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl]acetate?
The InChIKey is AKTMCCXRDIFACH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO3S/c1-12-4-6-14(7-5-12)19-16(10-18(23)24-3)13(2)22-21-20(19)15-8-9-25-11-17(15)26-21/h4-7H,8-11H2,1-3H3.
What are the key properties of methyl 2-[11-methyl-13-(4-methylphenyl)-5-oxa-8-thia-10-azatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl]acetate?
methyl 2-[11-methyl-13-(4-methylphenyl)-5-oxa-8-thia-10-azatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl]acetate has a molecular weight of 367.47 g/mol, XLogP of 4.37, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[11-methyl-13-(4-methylphenyl)-5-oxa-8-thia-10-azatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl]acetate is sourced from PubChem (CID 66597223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).