4,12-dimethyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxylic acid

C14H16N2O3S — CID 3239982

IUPAC4,12-dimethyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxylic acid
SMILESCc1c(C(=O)O)sc2nc3n(c(=O)c12)CCC(C)CC3
InChIInChI=1S/C14H16N2O3S/c1-7-3-4-9-15-12-10(13(17)16(9)6-5-7)8(2)11(20-12)14(18)19/h7H,3-6H2,1-2H3,(H,18,19)
InChIKeyDDELXPVQAUVKJF-UHFFFAOYSA-N
MW292.36 g/mol
LogP2.44
Rot. Bonds1

About 4,12-dimethyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxylic acid

4,12-dimethyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxylic acid (PubChem CID 3239982) has the molecular formula C14H16N2O3S and a molecular weight of 292.36 g/mol. Its IUPAC name is 4,12-dimethyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxylic acid.

Molecular Properties

Compound Name4,12-dimethyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxylic acid
PubChem CID3239982
Molecular FormulaC14H16N2O3S
Molecular Weight292.36 g/mol
Exact Mass292.09
IUPAC Name4,12-dimethyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxylic acid
SMILESCc1c(C(=O)O)sc2nc3n(c(=O)c12)CCC(C)CC3
InChIInChI=1S/C14H16N2O3S/c1-7-3-4-9-15-12-10(13(17)16(9)6-5-7)8(2)11(20-12)14(18)19/h7H,3-6H2,1-2H3,(H,18,19)
InChIKeyDDELXPVQAUVKJF-UHFFFAOYSA-N
XLogP2.44
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3,5-dimethyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carboxylic acid
CID 655202
5-methyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carboxylic acid
CID 405802
Ethyl 3-methyl-4-oxo-4,6,7,8,9,10-hexahydrothieno[2',3':4,5]pyrimido[1,2-a]azepine-2-carboxylate
CID 785253
3-Methyl-4-oxo-4,6,7,8-tetrahydropyrrolo[1,2-a]thieno[2,3-d]pyrimidine-2-carboxylic acid
CID 2400438
4-Methyl-2-oxo-6-thia-1,8-diazatricyclo(7.5.0.0,3,7)tetradeca-3(7),4,8-triene-5-carboxylic acid
CID 2393539
3,8-dimethyl-4-oxo-7,8,9,10-tetrahydro-6H-thieno[1,2]pyrimido[4,5-a]azepine-2-carboxylic acid ethyl ester
CID 3239190
2,3,5-Trimethyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxylic acid
CID 3245705
Ethyl 3-methyl-4-oxo-4,6,7,8-tetrahydropyrrolo[1,2-a]thieno[2,3-d]pyrimidine-2-carboxylate
CID 624191
2,5-dimethyl-4-oxo-3H,4H-thieno(2,3-d)pyrimidine-6-carboxylic acid
CID 714490
3-Ethyl-5-methyl-4-oxo-6-thieno[2,3-d]pyrimidinecarboxylic acid
CID 714409
3-Butyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid
CID 1642454
2-[(dimethylamino)methyl]-5-methyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carboxylic acid
CID 75357542

Frequently Asked Questions

What is the IUPAC name of 4,12-dimethyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxylic acid?
The IUPAC name of 4,12-dimethyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxylic acid (CID 3239982) is 4,12-dimethyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxylic acid.
What is the SMILES notation for 4,12-dimethyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxylic acid?
The canonical SMILES for 4,12-dimethyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxylic acid is Cc1c(C(=O)O)sc2nc3n(c(=O)c12)CCC(C)CC3.
What is the InChIKey of 4,12-dimethyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxylic acid?
The InChIKey is DDELXPVQAUVKJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3S/c1-7-3-4-9-15-12-10(13(17)16(9)6-5-7)8(2)11(20-12)14(18)19/h7H,3-6H2,1-2H3,(H,18,19).
What are the key properties of 4,12-dimethyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxylic acid?
4,12-dimethyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxylic acid has a molecular weight of 292.36 g/mol, XLogP of 2.44, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,12-dimethyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxylic acid is sourced from PubChem (CID 3239982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).