3,3-dioxo-9-(propan-2-ylamino)-1,2-dihydrothieno[3,2-f]quinoline-8-carboxylic acid

C15H16N2O4S — CID 69020110

IUPAC3,3-dioxo-9-(propan-2-ylamino)-1,2-dihydrothieno[3,2-f]quinoline-8-carboxylic acid
SMILESCC(C)Nc1c(C(=O)O)cnc2ccc3c(c12)CCS3(=O)=O
InChIInChI=1S/C15H16N2O4S/c1-8(2)17-14-10(15(18)19)7-16-11-3-4-12-9(13(11)14)5-6-22(12,20)21/h3-4,7-8H,5-6H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyAOZHWEJKYLQYJH-UHFFFAOYSA-N
MW320.37 g/mol
LogP2.08
Rot. Bonds3

About 3,3-dioxo-9-(propan-2-ylamino)-1,2-dihydrothieno[3,2-f]quinoline-8-carboxylic acid

3,3-dioxo-9-(propan-2-ylamino)-1,2-dihydrothieno[3,2-f]quinoline-8-carboxylic acid (PubChem CID 69020110) has the molecular formula C15H16N2O4S and a molecular weight of 320.37 g/mol. Its IUPAC name is 3,3-dioxo-9-(propan-2-ylamino)-1,2-dihydrothieno[3,2-f]quinoline-8-carboxylic acid.

Molecular Properties

Compound Name3,3-dioxo-9-(propan-2-ylamino)-1,2-dihydrothieno[3,2-f]quinoline-8-carboxylic acid
PubChem CID69020110
Molecular FormulaC15H16N2O4S
Molecular Weight320.37 g/mol
Exact Mass320.08
IUPAC Name3,3-dioxo-9-(propan-2-ylamino)-1,2-dihydrothieno[3,2-f]quinoline-8-carboxylic acid
SMILESCC(C)Nc1c(C(=O)O)cnc2ccc3c(c12)CCS3(=O)=O
InChIInChI=1S/C15H16N2O4S/c1-8(2)17-14-10(15(18)19)7-16-11-3-4-12-9(13(11)14)5-6-22(12,20)21/h3-4,7-8H,5-6H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyAOZHWEJKYLQYJH-UHFFFAOYSA-N
XLogP2.08
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,3-dioxo-9-(propan-2-ylamino)-1,2-dihydrothieno[3,2-f]quinoline-8-carboxylic acid?
The IUPAC name of 3,3-dioxo-9-(propan-2-ylamino)-1,2-dihydrothieno[3,2-f]quinoline-8-carboxylic acid (CID 69020110) is 3,3-dioxo-9-(propan-2-ylamino)-1,2-dihydrothieno[3,2-f]quinoline-8-carboxylic acid.
What is the SMILES notation for 3,3-dioxo-9-(propan-2-ylamino)-1,2-dihydrothieno[3,2-f]quinoline-8-carboxylic acid?
The canonical SMILES for 3,3-dioxo-9-(propan-2-ylamino)-1,2-dihydrothieno[3,2-f]quinoline-8-carboxylic acid is CC(C)Nc1c(C(=O)O)cnc2ccc3c(c12)CCS3(=O)=O.
What is the InChIKey of 3,3-dioxo-9-(propan-2-ylamino)-1,2-dihydrothieno[3,2-f]quinoline-8-carboxylic acid?
The InChIKey is AOZHWEJKYLQYJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O4S/c1-8(2)17-14-10(15(18)19)7-16-11-3-4-12-9(13(11)14)5-6-22(12,20)21/h3-4,7-8H,5-6H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 3,3-dioxo-9-(propan-2-ylamino)-1,2-dihydrothieno[3,2-f]quinoline-8-carboxylic acid?
3,3-dioxo-9-(propan-2-ylamino)-1,2-dihydrothieno[3,2-f]quinoline-8-carboxylic acid has a molecular weight of 320.37 g/mol, XLogP of 2.08, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dioxo-9-(propan-2-ylamino)-1,2-dihydrothieno[3,2-f]quinoline-8-carboxylic acid is sourced from PubChem (CID 69020110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).