(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl 2-(4-chloro-2-methylphenoxy)acetate

C19H17ClN2O4S — CID 7506757

IUPAC(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl 2-(4-chloro-2-methylphenoxy)acetate
SMILESCc1cc(Cl)ccc1OCC(=O)OCc1nc2sc3c(c2c(=O)[nH]1)CCC3
InChIInChI=1S/C19H17ClN2O4S/c1-10-7-11(20)5-6-13(10)25-9-16(23)26-8-15-21-18(24)17-12-3-2-4-14(12)27-19(17)22-15/h5-7H,2-4,8-9H2,1H3,(H,21,22,24)
InChIKeyXMUNIOIGSDODGZ-UHFFFAOYSA-N
MW404.88 g/mol
LogP3.56
Rot. Bonds5

About (12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl 2-(4-chloro-2-methylphenoxy)acetate

(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl 2-(4-chloro-2-methylphenoxy)acetate (PubChem CID 7506757) has the molecular formula C19H17ClN2O4S and a molecular weight of 404.88 g/mol. Its IUPAC name is (12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl 2-(4-chloro-2-methylphenoxy)acetate.

Molecular Properties

Compound Name(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl 2-(4-chloro-2-methylphenoxy)acetate
PubChem CID7506757
Molecular FormulaC19H17ClN2O4S
Molecular Weight404.88 g/mol
Exact Mass404.06
IUPAC Name(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl 2-(4-chloro-2-methylphenoxy)acetate
SMILESCc1cc(Cl)ccc1OCC(=O)OCc1nc2sc3c(c2c(=O)[nH]1)CCC3
InChIInChI=1S/C19H17ClN2O4S/c1-10-7-11(20)5-6-13(10)25-9-16(23)26-8-15-21-18(24)17-12-3-2-4-14(12)27-19(17)22-15/h5-7H,2-4,8-9H2,1H3,(H,21,22,24)
InChIKeyXMUNIOIGSDODGZ-UHFFFAOYSA-N
XLogP3.56
TPSA81.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.88
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl 2-(4-chloro-2-methylphenoxy)acetate with MolForge

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Related Compounds

(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl 2-(2,3-dimethylphenoxy)acetate
CID 7506895
(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl 2-phenoxyacetate
CID 7506214
(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl 2-(3-methyl-4-propan-2-ylphenoxy)acetate
CID 7506902
(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl 2-(3,4-dimethoxyphenyl)acetate
CID 7506568
(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 4-methylbenzoate
CID 2409356
(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 2-(2-methoxyphenyl)acetate
CID 7537757
(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl 2,4,5-trimethoxybenzoate
CID 8025635
(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
[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl 2-(2,6-dimethylphenoxy)acetate
CID 8006868
(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 3-phenoxypropanoate
CID 7535791
N-(5-chloro-2-methylphenyl)-3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)propanamide
CID 24647446
[2-(2,4-dichlorophenyl)-2-oxoethyl] 3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoate
CID 42966171

Frequently Asked Questions

What is the IUPAC name of (12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl 2-(4-chloro-2-methylphenoxy)acetate?
The IUPAC name of (12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl 2-(4-chloro-2-methylphenoxy)acetate (CID 7506757) is (12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl 2-(4-chloro-2-methylphenoxy)acetate.
What is the SMILES notation for (12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl 2-(4-chloro-2-methylphenoxy)acetate?
The canonical SMILES for (12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl 2-(4-chloro-2-methylphenoxy)acetate is Cc1cc(Cl)ccc1OCC(=O)OCc1nc2sc3c(c2c(=O)[nH]1)CCC3.
What is the InChIKey of (12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl 2-(4-chloro-2-methylphenoxy)acetate?
The InChIKey is XMUNIOIGSDODGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O4S/c1-10-7-11(20)5-6-13(10)25-9-16(23)26-8-15-21-18(24)17-12-3-2-4-14(12)27-19(17)22-15/h5-7H,2-4,8-9H2,1H3,(H,21,22,24).
What are the key properties of (12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl 2-(4-chloro-2-methylphenoxy)acetate?
(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl 2-(4-chloro-2-methylphenoxy)acetate has a molecular weight of 404.88 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl 2-(4-chloro-2-methylphenoxy)acetate is sourced from PubChem (CID 7506757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).