ethyl 11-(2-amino-2-oxoethyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-3-carboxylate

C14H15N3O4S — CID 25021137

IUPACethyl 11-(2-amino-2-oxoethyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-3-carboxylate
SMILESCCOC(=O)C1CCc2sc3ncn(CC(N)=O)c(=O)c3c21
InChIInChI=1S/C14H15N3O4S/c1-2-21-14(20)7-3-4-8-10(7)11-12(22-8)16-6-17(13(11)19)5-9(15)18/h6-7H,2-5H2,1H3,(H2,15,18)
InChIKeyYYTYQKMYOUEXFH-UHFFFAOYSA-N
MW321.36 g/mol
LogP0.54
Rot. Bonds4

About ethyl 11-(2-amino-2-oxoethyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-3-carboxylate

ethyl 11-(2-amino-2-oxoethyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-3-carboxylate (PubChem CID 25021137) has the molecular formula C14H15N3O4S and a molecular weight of 321.36 g/mol. Its IUPAC name is ethyl 11-(2-amino-2-oxoethyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-3-carboxylate.

Molecular Properties

Compound Nameethyl 11-(2-amino-2-oxoethyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-3-carboxylate
PubChem CID25021137
Molecular FormulaC14H15N3O4S
Molecular Weight321.36 g/mol
Exact Mass321.08
IUPAC Nameethyl 11-(2-amino-2-oxoethyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-3-carboxylate
SMILESCCOC(=O)C1CCc2sc3ncn(CC(N)=O)c(=O)c3c21
InChIInChI=1S/C14H15N3O4S/c1-2-21-14(20)7-3-4-8-10(7)11-12(22-8)16-6-17(13(11)19)5-9(15)18/h6-7H,2-5H2,1H3,(H2,15,18)
InChIKeyYYTYQKMYOUEXFH-UHFFFAOYSA-N
XLogP0.54
TPSA104.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.36
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 11-(2-amino-2-oxoethyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-3-carboxylate with MolForge

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Related Compounds

11-(2-amino-2-oxoethyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-3-carboxylic acid
CID 82025554
11-(2-methylpropyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-3-carboxylic acid
CID 82025562
ethyl 4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-5-carboxylate
CID 82338173
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
3-(2-amino-2-oxoethyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid
CID 23410239
ethyl 4-[2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]piperazine-1-carboxylate
CID 46642324
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 4-[[2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]butanoate
CID 18195185
ethyl 2-[5-(4-ethoxyphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetate
CID 7699556
ethyl (6R)-6-methyl-2-[[2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1189391
3-[2-(4-ethoxyphenyl)-2-oxoethyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 78561368
ethyl 4,5-dimethyl-2-[[2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetyl]amino]thiophene-3-carboxylate
CID 1191473

Frequently Asked Questions

What is the IUPAC name of ethyl 11-(2-amino-2-oxoethyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-3-carboxylate?
The IUPAC name of ethyl 11-(2-amino-2-oxoethyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-3-carboxylate (CID 25021137) is ethyl 11-(2-amino-2-oxoethyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-3-carboxylate.
What is the SMILES notation for ethyl 11-(2-amino-2-oxoethyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-3-carboxylate?
The canonical SMILES for ethyl 11-(2-amino-2-oxoethyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-3-carboxylate is CCOC(=O)C1CCc2sc3ncn(CC(N)=O)c(=O)c3c21.
What is the InChIKey of ethyl 11-(2-amino-2-oxoethyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-3-carboxylate?
The InChIKey is YYTYQKMYOUEXFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O4S/c1-2-21-14(20)7-3-4-8-10(7)11-12(22-8)16-6-17(13(11)19)5-9(15)18/h6-7H,2-5H2,1H3,(H2,15,18).
What are the key properties of ethyl 11-(2-amino-2-oxoethyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-3-carboxylate?
ethyl 11-(2-amino-2-oxoethyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-3-carboxylate has a molecular weight of 321.36 g/mol, XLogP of 0.54, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 11-(2-amino-2-oxoethyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-3-carboxylate is sourced from PubChem (CID 25021137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).