4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylic acid

C11H10N2O3S — CID 2400438

IUPAC4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylic acid
SMILESCc1c(C(=O)O)sc2nc3n(c(=O)c12)CCC3
InChIInChI=1S/C11H10N2O3S/c1-5-7-9(17-8(5)11(15)16)12-6-3-2-4-13(6)10(7)14/h2-4H2,1H3,(H,15,16)
InChIKeyCGMSUQZPVGUTNS-UHFFFAOYSA-N
MW250.28 g/mol
LogP1.41
Rot. Bonds1

About 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylic acid

4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylic acid (PubChem CID 2400438) has the molecular formula C11H10N2O3S and a molecular weight of 250.28 g/mol. Its IUPAC name is 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylic acid.

Molecular Properties

Compound Name4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylic acid
PubChem CID2400438
Molecular FormulaC11H10N2O3S
Molecular Weight250.28 g/mol
Exact Mass250.04
IUPAC Name4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylic acid
SMILESCc1c(C(=O)O)sc2nc3n(c(=O)c12)CCC3
InChIInChI=1S/C11H10N2O3S/c1-5-7-9(17-8(5)11(15)16)12-6-3-2-4-13(6)10(7)14/h2-4H2,1H3,(H,15,16)
InChIKeyCGMSUQZPVGUTNS-UHFFFAOYSA-N
XLogP1.41
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.28
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylic acid with MolForge

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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
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
5-methyl-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
CID 2458943
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
5-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
CID 2458945

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylic acid?
The IUPAC name of 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylic acid (CID 2400438) is 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylic acid.
What is the SMILES notation for 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylic acid?
The canonical SMILES for 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylic acid is Cc1c(C(=O)O)sc2nc3n(c(=O)c12)CCC3.
What is the InChIKey of 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylic acid?
The InChIKey is CGMSUQZPVGUTNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O3S/c1-5-7-9(17-8(5)11(15)16)12-6-3-2-4-13(6)10(7)14/h2-4H2,1H3,(H,15,16).
What are the key properties of 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylic acid?
4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylic acid has a molecular weight of 250.28 g/mol, XLogP of 1.41, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylic acid is sourced from PubChem (CID 2400438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).