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

C12H11N3O4S — CID 82025554

IUPAC11-(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
SMILESNC(=O)Cn1cnc2sc3c(c2c1=O)C(C(=O)O)CC3
InChIInChI=1S/C12H11N3O4S/c13-7(16)3-15-4-14-10-9(11(15)17)8-5(12(18)19)1-2-6(8)20-10/h4-5H,1-3H2,(H2,13,16)(H,18,19)
InChIKeyQVQYPGGLLPUECV-UHFFFAOYSA-N
MW293.30 g/mol
LogP0.06
Rot. Bonds3

About 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

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 (PubChem CID 82025554) has the molecular formula C12H11N3O4S and a molecular weight of 293.30 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name11-(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
PubChem CID82025554
Molecular FormulaC12H11N3O4S
Molecular Weight293.30 g/mol
Exact Mass293.05
IUPAC Name11-(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
SMILESNC(=O)Cn1cnc2sc3c(c2c1=O)C(C(=O)O)CC3
InChIInChI=1S/C12H11N3O4S/c13-7(16)3-15-4-14-10-9(11(15)17)8-5(12(18)19)1-2-6(8)20-10/h4-5H,1-3H2,(H2,13,16)(H,18,19)
InChIKeyQVQYPGGLLPUECV-UHFFFAOYSA-N
XLogP0.06
TPSA115.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.30
LogP ≤ 50.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
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
3-(2-amino-2-oxoethyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid
CID 23410239
10,11-dimethyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-3-carboxylic acid
CID 82025573
3-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 18776313
1-[2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]piperidine-4-carboxamide
CID 46641538
(7S)-7-methyl-3-phenacyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7708379
N-cyclooctyl-2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetamide
CID 18195211
(7R)-3-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 25387649
2-(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)ethanethioamide
CID 82032206
3-phenacyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 735220
3-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 6938199

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is NC(=O)Cn1cnc2sc3c(c2c1=O)C(C(=O)O)CC3.
What is the InChIKey of 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?
The InChIKey is QVQYPGGLLPUECV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O4S/c13-7(16)3-15-4-14-10-9(11(15)17)8-5(12(18)19)1-2-6(8)20-10/h4-5H,1-3H2,(H2,13,16)(H,18,19).
What are the key properties of 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?
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 has a molecular weight of 293.30 g/mol, XLogP of 0.06, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 82025554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).