ethyl 2-(4-fluoro-9-oxo-12-propan-2-yl-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetate

C15H16FN3O3S — CID 146342881

IUPACethyl 2-(4-fluoro-9-oxo-12-propan-2-yl-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetate
SMILESCCOC(=O)Cn1nc(C(C)C)n2c(cc3sc(F)cc32)c1=O
InChIInChI=1S/C15H16FN3O3S/c1-4-22-13(20)7-18-15(21)10-5-11-9(6-12(16)23-11)19(10)14(17-18)8(2)3/h5-6,8H,4,7H2,1-3H3
InChIKeyAKGAYPAMNSOGPB-UHFFFAOYSA-N
MW337.38 g/mol
LogP2.54
Rot. Bonds4

About ethyl 2-(4-fluoro-9-oxo-12-propan-2-yl-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetate

ethyl 2-(4-fluoro-9-oxo-12-propan-2-yl-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetate (PubChem CID 146342881) has the molecular formula C15H16FN3O3S and a molecular weight of 337.38 g/mol. Its IUPAC name is ethyl 2-(4-fluoro-9-oxo-12-propan-2-yl-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(4-fluoro-9-oxo-12-propan-2-yl-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetate
PubChem CID146342881
Molecular FormulaC15H16FN3O3S
Molecular Weight337.38 g/mol
Exact Mass337.09
IUPAC Nameethyl 2-(4-fluoro-9-oxo-12-propan-2-yl-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetate
SMILESCCOC(=O)Cn1nc(C(C)C)n2c(cc3sc(F)cc32)c1=O
InChIInChI=1S/C15H16FN3O3S/c1-4-22-13(20)7-18-15(21)10-5-11-9(6-12(16)23-11)19(10)14(17-18)8(2)3/h5-6,8H,4,7H2,1-3H3
InChIKeyAKGAYPAMNSOGPB-UHFFFAOYSA-N
XLogP2.54
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 2-(4-fluoro-9-oxo-12-propan-2-yl-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-(2-acetyl-4-oxo-7-propan-2-ylpyrazolo[1,5-d][1,2,4]triazin-5-yl)acetate
CID 159692549
ethyl 2-[2-(2,2-difluorocyclopropyl)-4-oxo-7-propan-2-ylpyrazolo[1,5-d][1,2,4]triazin-5-yl]acetate
CID 166518349
ethyl 2-(4-amino-5-oxo-3-propan-2-yl-1,2,4-triazol-1-yl)acetate
CID 13435509
2-(4-chloro-9-oxo-12-propan-2-yl-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-cyclopentylacetamide
CID 146308426
ethyl 2-[4-(1-acetamidoethyl)-1-oxo-7-propan-2-ylpyrrolo[1,2-d][1,2,4]triazin-2-yl]acetate
CID 156890315
2-(4-chloro-9-oxo-12-propan-2-yl-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl)acetamide
CID 169149963
ethyl 2-(4-ethyl-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)acetate
CID 168797397
2-(4-chloro-9-oxo-12-propan-2-yl-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-[(3R)-pyrrolidin-3-yl]acetamide
CID 146308162
N-[(1S,3R)-3-aminocyclohexyl]-2-(4-chloro-9-oxo-12-propan-2-yl-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetamide
CID 146342888
ethyl 2-(4-acetyl-1-oxo-7-propan-2-ylpyrrolo[1,2-d][1,2,4]triazin-2-yl)acetate
CID 156890074
ethyl 4-[2-(12-ethyl-4-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetyl]piperazine-1-carboxylate
CID 45106339
2-(4-chloro-9-oxo-12-propan-2-yl-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-(2-oxaspiro[3.3]heptan-6-yl)acetamide
CID 146308198

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-fluoro-9-oxo-12-propan-2-yl-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetate?
The IUPAC name of ethyl 2-(4-fluoro-9-oxo-12-propan-2-yl-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetate (CID 146342881) is ethyl 2-(4-fluoro-9-oxo-12-propan-2-yl-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetate.
What is the SMILES notation for ethyl 2-(4-fluoro-9-oxo-12-propan-2-yl-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetate?
The canonical SMILES for ethyl 2-(4-fluoro-9-oxo-12-propan-2-yl-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetate is CCOC(=O)Cn1nc(C(C)C)n2c(cc3sc(F)cc32)c1=O.
What is the InChIKey of ethyl 2-(4-fluoro-9-oxo-12-propan-2-yl-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetate?
The InChIKey is AKGAYPAMNSOGPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN3O3S/c1-4-22-13(20)7-18-15(21)10-5-11-9(6-12(16)23-11)19(10)14(17-18)8(2)3/h5-6,8H,4,7H2,1-3H3.
What are the key properties of ethyl 2-(4-fluoro-9-oxo-12-propan-2-yl-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetate?
ethyl 2-(4-fluoro-9-oxo-12-propan-2-yl-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetate has a molecular weight of 337.38 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-fluoro-9-oxo-12-propan-2-yl-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetate is sourced from PubChem (CID 146342881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).