ethyl 2-(9-oxo-12-propan-2-yl-7-thia-10,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),11-trien-10-yl)acetate

C16H20N2O3S — CID 176891733

IUPACethyl 2-(9-oxo-12-propan-2-yl-7-thia-10,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),11-trien-10-yl)acetate
SMILESCCOC(=O)Cn1nc(C(C)C)c2c3c(sc2c1=O)CCC3
InChIInChI=1S/C16H20N2O3S/c1-4-21-12(19)8-18-16(20)15-13(14(17-18)9(2)3)10-6-5-7-11(10)22-15/h9H,4-8H2,1-3H3
InChIKeySNUBWLYNGXBYLC-UHFFFAOYSA-N
MW320.41 g/mol
LogP2.63
Rot. Bonds4

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

ethyl 2-(9-oxo-12-propan-2-yl-7-thia-10,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),11-trien-10-yl)acetate (PubChem CID 176891733) has the molecular formula C16H20N2O3S and a molecular weight of 320.41 g/mol. Its IUPAC name is ethyl 2-(9-oxo-12-propan-2-yl-7-thia-10,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),11-trien-10-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(9-oxo-12-propan-2-yl-7-thia-10,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),11-trien-10-yl)acetate
PubChem CID176891733
Molecular FormulaC16H20N2O3S
Molecular Weight320.41 g/mol
Exact Mass320.12
IUPAC Nameethyl 2-(9-oxo-12-propan-2-yl-7-thia-10,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),11-trien-10-yl)acetate
SMILESCCOC(=O)Cn1nc(C(C)C)c2c3c(sc2c1=O)CCC3
InChIInChI=1S/C16H20N2O3S/c1-4-21-12(19)8-18-16(20)15-13(14(17-18)9(2)3)10-6-5-7-11(10)22-15/h9H,4-8H2,1-3H3
InChIKeySNUBWLYNGXBYLC-UHFFFAOYSA-N
XLogP2.63
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

ethyl 2-(3-oxo-8-thia-4,5,6-triazatricyclo[7.6.0.02,7]pentadeca-1(9),2(7),5-trien-4-yl)acetate
CID 57341693
ethyl 2-[2-(1-ethoxyethenyl)-7-oxo-4-propan-2-yl-[1,3]thiazolo[4,5-d]pyridazin-6-yl]acetate
CID 163219415
ethyl 2-[10,12-dioxo-11-(1,2,4-triazol-4-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-yl]acetate
CID 39341335
ethyl 2-[2-(diethylaminomethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetate
CID 28694894
ethyl 2-(6-cyclopropyl-1-oxo-4-propan-2-ylphthalazin-2-yl)acetate
CID 162363975
ethyl 3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)propanoate
CID 8891569
ethyl 2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl]acetate
CID 733185
ethyl 2-[(11-ethyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetate
CID 912961
methyl 2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetate
CID 773007
ethyl 1-[2-(3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-4-yl)acetyl]piperidine-4-carboxylate
CID 112772818
2-methoxyethyl 2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)propanoate
CID 3650284
propan-2-yl 2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)butanoate
CID 4162810

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(9-oxo-12-propan-2-yl-7-thia-10,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),11-trien-10-yl)acetate?
The IUPAC name of ethyl 2-(9-oxo-12-propan-2-yl-7-thia-10,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),11-trien-10-yl)acetate (CID 176891733) is ethyl 2-(9-oxo-12-propan-2-yl-7-thia-10,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),11-trien-10-yl)acetate.
What is the SMILES notation for ethyl 2-(9-oxo-12-propan-2-yl-7-thia-10,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),11-trien-10-yl)acetate?
The canonical SMILES for ethyl 2-(9-oxo-12-propan-2-yl-7-thia-10,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),11-trien-10-yl)acetate is CCOC(=O)Cn1nc(C(C)C)c2c3c(sc2c1=O)CCC3.
What is the InChIKey of ethyl 2-(9-oxo-12-propan-2-yl-7-thia-10,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),11-trien-10-yl)acetate?
The InChIKey is SNUBWLYNGXBYLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3S/c1-4-21-12(19)8-18-16(20)15-13(14(17-18)9(2)3)10-6-5-7-11(10)22-15/h9H,4-8H2,1-3H3.
What are the key properties of ethyl 2-(9-oxo-12-propan-2-yl-7-thia-10,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),11-trien-10-yl)acetate?
ethyl 2-(9-oxo-12-propan-2-yl-7-thia-10,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),11-trien-10-yl)acetate has a molecular weight of 320.41 g/mol, XLogP of 2.63, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(9-oxo-12-propan-2-yl-7-thia-10,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),11-trien-10-yl)acetate is sourced from PubChem (CID 176891733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).