methyl 3-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)oxy]benzoate

C18H16N2O3S — CID 9112133

IUPACmethyl 3-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)oxy]benzoate
SMILESCOC(=O)c1cccc(Oc2nc(C)nc3sc4c(c23)CCC4)c1
InChIInChI=1S/C18H16N2O3S/c1-10-19-16(15-13-7-4-8-14(13)24-17(15)20-10)23-12-6-3-5-11(9-12)18(21)22-2/h3,5-6,9H,4,7-8H2,1-2H3
InChIKeyWTFRXLOTGZGXIM-UHFFFAOYSA-N
MW340.40 g/mol
LogP4.07
Rot. Bonds3

About methyl 3-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)oxy]benzoate

methyl 3-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)oxy]benzoate (PubChem CID 9112133) has the molecular formula C18H16N2O3S and a molecular weight of 340.40 g/mol. Its IUPAC name is methyl 3-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)oxy]benzoate.

Molecular Properties

Compound Namemethyl 3-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)oxy]benzoate
PubChem CID9112133
Molecular FormulaC18H16N2O3S
Molecular Weight340.40 g/mol
Exact Mass340.09
IUPAC Namemethyl 3-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)oxy]benzoate
SMILESCOC(=O)c1cccc(Oc2nc(C)nc3sc4c(c23)CCC4)c1
InChIInChI=1S/C18H16N2O3S/c1-10-19-16(15-13-7-4-8-14(13)24-17(15)20-10)23-12-6-3-5-11(9-12)18(21)22-2/h3,5-6,9H,4,7-8H2,1-2H3
InChIKeyWTFRXLOTGZGXIM-UHFFFAOYSA-N
XLogP4.07
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 3-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)oxy]benzoate with MolForge

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Related Compounds

4-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)oxy]benzaldehyde
CID 4737869
methyl 3-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)oxy]benzoate
CID 18206494
1-(3-methoxyphenyl)-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]ethanone
CID 1374007
N-[3-[[10-(morpholin-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]phenyl]acetamide
CID 2686059
12-(3,5-dimethoxyphenoxy)-10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
CID 9196176
10-[(4-chlorophenyl)sulfanylmethyl]-12-(3-methoxyphenoxy)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
CID 2399512
methyl 2,5-dimethyl-4-quinoxalin-6-yloxythieno[2,3-d]pyrimidine-6-carboxylate
CID 133406573
methyl 2,5-dimethyl-4-[4-[(3-methylbenzoyl)amino]phenoxy]thieno[2,3-d]pyrimidine-6-carboxylate
CID 26441937
2-methyl-N-(4-phenoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 4110905
4-ethoxy-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 5034150
(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl 3-acetamidobenzoate
CID 7506779
1-[3-methoxy-4-[(10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)oxy]phenyl]ethanone
CID 9112512

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)oxy]benzoate?
The IUPAC name of methyl 3-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)oxy]benzoate (CID 9112133) is methyl 3-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)oxy]benzoate.
What is the SMILES notation for methyl 3-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)oxy]benzoate?
The canonical SMILES for methyl 3-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)oxy]benzoate is COC(=O)c1cccc(Oc2nc(C)nc3sc4c(c23)CCC4)c1.
What is the InChIKey of methyl 3-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)oxy]benzoate?
The InChIKey is WTFRXLOTGZGXIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O3S/c1-10-19-16(15-13-7-4-8-14(13)24-17(15)20-10)23-12-6-3-5-11(9-12)18(21)22-2/h3,5-6,9H,4,7-8H2,1-2H3.
What are the key properties of methyl 3-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)oxy]benzoate?
methyl 3-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)oxy]benzoate has a molecular weight of 340.40 g/mol, XLogP of 4.07, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)oxy]benzoate is sourced from PubChem (CID 9112133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).