13,13-dimethyl-3-oxo-12-oxa-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-triene-5-carboxylic acid

C13H14N2O4S — CID 59379503

IUPAC13,13-dimethyl-3-oxo-12-oxa-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-triene-5-carboxylic acid
SMILESCC1(C)Cc2c(sc3nc(C(=O)O)[nH]c(=O)c23)CCO1
InChIInChI=1S/C13H14N2O4S/c1-13(2)5-6-7(3-4-19-13)20-11-8(6)10(16)14-9(15-11)12(17)18/h3-5H2,1-2H3,(H,17,18)(H,14,15,16)
InChIKeyIAURFPZXKUGLML-UHFFFAOYSA-N
MW294.33 g/mol
LogP1.58
Rot. Bonds1

About 13,13-dimethyl-3-oxo-12-oxa-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-triene-5-carboxylic acid

13,13-dimethyl-3-oxo-12-oxa-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-triene-5-carboxylic acid (PubChem CID 59379503) has the molecular formula C13H14N2O4S and a molecular weight of 294.33 g/mol. Its IUPAC name is 13,13-dimethyl-3-oxo-12-oxa-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-triene-5-carboxylic acid.

Molecular Properties

Compound Name13,13-dimethyl-3-oxo-12-oxa-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-triene-5-carboxylic acid
PubChem CID59379503
Molecular FormulaC13H14N2O4S
Molecular Weight294.33 g/mol
Exact Mass294.07
IUPAC Name13,13-dimethyl-3-oxo-12-oxa-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-triene-5-carboxylic acid
SMILESCC1(C)Cc2c(sc3nc(C(=O)O)[nH]c(=O)c23)CCO1
InChIInChI=1S/C13H14N2O4S/c1-13(2)5-6-7(3-4-19-13)20-11-8(6)10(16)14-9(15-11)12(17)18/h3-5H2,1-2H3,(H,17,18)(H,14,15,16)
InChIKeyIAURFPZXKUGLML-UHFFFAOYSA-N
XLogP1.58
TPSA92.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 13,13-dimethyl-3-oxo-12-oxa-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-triene-5-carboxylic acid with MolForge

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Related Compounds

(2S)-3-methylbutan-2-amine;12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-10-carboxylic acid
CID 158018333
12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-10-carboxylic acid;prop-2-yn-1-amine
CID 160999741
12,12-dimethyl-5-phenacylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 1153948
methyl 2-[(12,12-dimethyl-3-oxo-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetate
CID 3344346
12,12-dimethyl-5-thiophen-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 943539
2-(4-fluorophenyl)ethanamine;12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-10-carboxylic acid;hydrochloride
CID 159468407
4-oxo-1'-phenylmethoxycarbonylspiro[3,5,6,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7,4'-piperidine]-2-carboxylic acid
CID 59803093
5,6-dibromo-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylic acid
CID 59298470
2-[(E)-1-phenylprop-1-en-2-yl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 71740925
5-(aminomethyl)-1,3-dimethylbenzimidazol-2-one;12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-10-carboxylic acid;hydrochloride
CID 158006230
10-(4-hydroxypiperidine-1-carbonyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 59379675
5,6-diethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylic acid
CID 143679465

Frequently Asked Questions

What is the IUPAC name of 13,13-dimethyl-3-oxo-12-oxa-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-triene-5-carboxylic acid?
The IUPAC name of 13,13-dimethyl-3-oxo-12-oxa-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-triene-5-carboxylic acid (CID 59379503) is 13,13-dimethyl-3-oxo-12-oxa-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-triene-5-carboxylic acid.
What is the SMILES notation for 13,13-dimethyl-3-oxo-12-oxa-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-triene-5-carboxylic acid?
The canonical SMILES for 13,13-dimethyl-3-oxo-12-oxa-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-triene-5-carboxylic acid is CC1(C)Cc2c(sc3nc(C(=O)O)[nH]c(=O)c23)CCO1.
What is the InChIKey of 13,13-dimethyl-3-oxo-12-oxa-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-triene-5-carboxylic acid?
The InChIKey is IAURFPZXKUGLML-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4S/c1-13(2)5-6-7(3-4-19-13)20-11-8(6)10(16)14-9(15-11)12(17)18/h3-5H2,1-2H3,(H,17,18)(H,14,15,16).
What are the key properties of 13,13-dimethyl-3-oxo-12-oxa-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-triene-5-carboxylic acid?
13,13-dimethyl-3-oxo-12-oxa-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-triene-5-carboxylic acid has a molecular weight of 294.33 g/mol, XLogP of 1.58, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 13,13-dimethyl-3-oxo-12-oxa-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-triene-5-carboxylic acid is sourced from PubChem (CID 59379503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).