3-ethyl-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxylic acid

C13H14N2O2S — CID 138556427

IUPAC3-ethyl-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxylic acid
SMILESCCc1cnn2c1-c1cc(C(=O)O)sc1CCC2
InChIInChI=1S/C13H14N2O2S/c1-2-8-7-14-15-5-3-4-10-9(12(8)15)6-11(18-10)13(16)17/h6-7H,2-5H2,1H3,(H,16,17)
InChIKeyKXZSQTYDEJLFJF-UHFFFAOYSA-N
MW262.33 g/mol
LogP2.82
Rot. Bonds2

About 3-ethyl-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxylic acid

3-ethyl-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxylic acid (PubChem CID 138556427) has the molecular formula C13H14N2O2S and a molecular weight of 262.33 g/mol. Its IUPAC name is 3-ethyl-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxylic acid.

Molecular Properties

Compound Name3-ethyl-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxylic acid
PubChem CID138556427
Molecular FormulaC13H14N2O2S
Molecular Weight262.33 g/mol
Exact Mass262.08
IUPAC Name3-ethyl-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxylic acid
SMILESCCc1cnn2c1-c1cc(C(=O)O)sc1CCC2
InChIInChI=1S/C13H14N2O2S/c1-2-8-7-14-15-5-3-4-10-9(12(8)15)6-11(18-10)13(16)17/h6-7H,2-5H2,1H3,(H,16,17)
InChIKeyKXZSQTYDEJLFJF-UHFFFAOYSA-N
XLogP2.82
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-ethyl-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxylic acid with MolForge

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Related Compounds

(3S)-4-amino-1-(3-chloro-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraen-12-yl)-3-phenylbutan-1-one
CID 158048293
3-(aminomethyl)-1-(3-chloro-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraen-12-yl)-4-(2-methylphenyl)butan-1-one
CID 161037082
3-chloro-N-[1-(1,3-dioxoisoindol-2-yl)-4-phenylbutan-2-yl]-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide
CID 139344282
3-bromo-N-[(2R)-1-pyridin-2-ylpropan-2-yl]-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide
CID 145417904
3-chloro-N-[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-(2-fluorophenyl)propan-2-yl]-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide
CID 138556405
N-[(2S)-4-amino-1-(3-fluorophenyl)butan-2-yl]-3-(trifluoromethyl)-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide
CID 139355488
bis(N-[(2S)-1-amino-3-(2,3,4-trifluorophenyl)propan-2-yl]-3-bromo-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide);2-[(2S)-2-amino-3-(2,3,4-trifluorophenyl)propyl]isoindole-1,3-dione;3-bromo-N-[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-(2,3,4-trifluorophenyl)propan-2-yl]-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide;3-bromo-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxylic acid
CID 159123260
N-[(2S)-1-amino-3-(3-fluoro-4-iodophenyl)propan-2-yl]-3-bromo-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide
CID 138568126
2-methyl-4,5-dihydrothieno[2,3-g]indazole-7-carboxylic acid
CID 96597004
3-propyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole
CID 163670178
12-[(3R)-3-[(1,3-dioxoisoindol-2-yl)methyl]-4-(3-fluorophenyl)butanoyl]-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-3-carbonitrile
CID 159601799
3-cyano-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxylic acid
CID 138556399

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxylic acid?
The IUPAC name of 3-ethyl-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxylic acid (CID 138556427) is 3-ethyl-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxylic acid.
What is the SMILES notation for 3-ethyl-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxylic acid?
The canonical SMILES for 3-ethyl-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxylic acid is CCc1cnn2c1-c1cc(C(=O)O)sc1CCC2.
What is the InChIKey of 3-ethyl-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxylic acid?
The InChIKey is KXZSQTYDEJLFJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2S/c1-2-8-7-14-15-5-3-4-10-9(12(8)15)6-11(18-10)13(16)17/h6-7H,2-5H2,1H3,(H,16,17).
What are the key properties of 3-ethyl-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxylic acid?
3-ethyl-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxylic acid has a molecular weight of 262.33 g/mol, XLogP of 2.82, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxylic acid is sourced from PubChem (CID 138556427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).