(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

C22H24N2O4S — CID 7506902

IUPAC(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
SMILESCc1cc(OCC(=O)OCc2nc3sc4c(c3c(=O)[nH]2)CCC4)ccc1C(C)C
InChIInChI=1S/C22H24N2O4S/c1-12(2)15-8-7-14(9-13(15)3)27-11-19(25)28-10-18-23-21(26)20-16-5-4-6-17(16)29-22(20)24-18/h7-9,12H,4-6,10-11H2,1-3H3,(H,23,24,26)
InChIKeyXLZDBXYDCAHICL-UHFFFAOYSA-N
MW412.51 g/mol
LogP4.03
Rot. Bonds6

About (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

(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 (PubChem CID 7506902) has the molecular formula C22H24N2O4S and a molecular weight of 412.51 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-(3-methyl-4-propan-2-ylphenoxy)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-(3-methyl-4-propan-2-ylphenoxy)acetate
PubChem CID7506902
Molecular FormulaC22H24N2O4S
Molecular Weight412.51 g/mol
Exact Mass412.15
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-(3-methyl-4-propan-2-ylphenoxy)acetate
SMILESCc1cc(OCC(=O)OCc2nc3sc4c(c3c(=O)[nH]2)CCC4)ccc1C(C)C
InChIInChI=1S/C22H24N2O4S/c1-12(2)15-8-7-14(9-13(15)3)27-11-19(25)28-10-18-23-21(26)20-16-5-4-6-17(16)29-22(20)24-18/h7-9,12H,4-6,10-11H2,1-3H3,(H,23,24,26)
InChIKeyXLZDBXYDCAHICL-UHFFFAOYSA-N
XLogP4.03
TPSA81.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 54.03
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-(3-methyl-4-propan-2-ylphenoxy)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-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-(4-chloro-2-methylphenoxy)acetate
CID 7506757
(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
[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 2404243
(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 7506960
(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 3-phenoxypropanoate
CID 7535791
(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 4-methylbenzoate
CID 2409356
(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
[(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 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-dimethyl-1,3-thiazole-5-carboxylate
CID 7506980
(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

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-(3-methyl-4-propan-2-ylphenoxy)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-(3-methyl-4-propan-2-ylphenoxy)acetate (CID 7506902) is (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.
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-(3-methyl-4-propan-2-ylphenoxy)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-(3-methyl-4-propan-2-ylphenoxy)acetate is Cc1cc(OCC(=O)OCc2nc3sc4c(c3c(=O)[nH]2)CCC4)ccc1C(C)C.
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-(3-methyl-4-propan-2-ylphenoxy)acetate?
The InChIKey is XLZDBXYDCAHICL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O4S/c1-12(2)15-8-7-14(9-13(15)3)27-11-19(25)28-10-18-23-21(26)20-16-5-4-6-17(16)29-22(20)24-18/h7-9,12H,4-6,10-11H2,1-3H3,(H,23,24,26).
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-(3-methyl-4-propan-2-ylphenoxy)acetate?
(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 has a molecular weight of 412.51 g/mol, XLogP of 4.03, 6 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-(3-methyl-4-propan-2-ylphenoxy)acetate is sourced from PubChem (CID 7506902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).