3-(7-amino-1,1-dioxo-4H-1λ6,4-benzothiazin-3-yl)-1-(2-cyclopropylethyl)quinoline-2,4-dione

C22H21N3O4S — CID 11676189

IUPAC3-(7-amino-1,1-dioxo-4H-1λ6,4-benzothiazin-3-yl)-1-(2-cyclopropylethyl)quinoline-2,4-dione
SMILESNc1ccc2c(c1)S(=O)(=O)C=C(C1C(=O)c3ccccc3N(CCC3CC3)C1=O)N2
InChIInChI=1S/C22H21N3O4S/c23-14-7-8-16-19(11-14)30(28,29)12-17(24-16)20-21(26)15-3-1-2-4-18(15)25(22(20)27)10-9-13-5-6-13/h1-4,7-8,11-13,20,24H,5-6,9-10,23H2
InChIKeyFKHAPPSNCQOFSN-UHFFFAOYSA-N
MW423.49 g/mol
LogP2.96
Rot. Bonds4

About 3-(7-amino-1,1-dioxo-4H-1λ6,4-benzothiazin-3-yl)-1-(2-cyclopropylethyl)quinoline-2,4-dione

3-(7-amino-1,1-dioxo-4H-1λ6,4-benzothiazin-3-yl)-1-(2-cyclopropylethyl)quinoline-2,4-dione (PubChem CID 11676189) has the molecular formula C22H21N3O4S and a molecular weight of 423.49 g/mol. Its IUPAC name is 3-(7-amino-1,1-dioxo-4H-1λ6,4-benzothiazin-3-yl)-1-(2-cyclopropylethyl)quinoline-2,4-dione.

Molecular Properties

Compound Name3-(7-amino-1,1-dioxo-4H-1λ6,4-benzothiazin-3-yl)-1-(2-cyclopropylethyl)quinoline-2,4-dione
PubChem CID11676189
Molecular FormulaC22H21N3O4S
Molecular Weight423.49 g/mol
Exact Mass423.13
IUPAC Name3-(7-amino-1,1-dioxo-4H-1λ6,4-benzothiazin-3-yl)-1-(2-cyclopropylethyl)quinoline-2,4-dione
SMILESNc1ccc2c(c1)S(=O)(=O)C=C(C1C(=O)c3ccccc3N(CCC3CC3)C1=O)N2
InChIInChI=1S/C22H21N3O4S/c23-14-7-8-16-19(11-14)30(28,29)12-17(24-16)20-21(26)15-3-1-2-4-18(15)25(22(20)27)10-9-13-5-6-13/h1-4,7-8,11-13,20,24H,5-6,9-10,23H2
InChIKeyFKHAPPSNCQOFSN-UHFFFAOYSA-N
XLogP2.96
TPSA109.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(7-amino-1,1-dioxo-4H-1λ6,4-benzothiazin-3-yl)-1-(2-cyclopropylethyl)quinoline-2,4-dione?
The IUPAC name of 3-(7-amino-1,1-dioxo-4H-1λ6,4-benzothiazin-3-yl)-1-(2-cyclopropylethyl)quinoline-2,4-dione (CID 11676189) is 3-(7-amino-1,1-dioxo-4H-1λ6,4-benzothiazin-3-yl)-1-(2-cyclopropylethyl)quinoline-2,4-dione.
What is the SMILES notation for 3-(7-amino-1,1-dioxo-4H-1λ6,4-benzothiazin-3-yl)-1-(2-cyclopropylethyl)quinoline-2,4-dione?
The canonical SMILES for 3-(7-amino-1,1-dioxo-4H-1λ6,4-benzothiazin-3-yl)-1-(2-cyclopropylethyl)quinoline-2,4-dione is Nc1ccc2c(c1)S(=O)(=O)C=C(C1C(=O)c3ccccc3N(CCC3CC3)C1=O)N2.
What is the InChIKey of 3-(7-amino-1,1-dioxo-4H-1λ6,4-benzothiazin-3-yl)-1-(2-cyclopropylethyl)quinoline-2,4-dione?
The InChIKey is FKHAPPSNCQOFSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4S/c23-14-7-8-16-19(11-14)30(28,29)12-17(24-16)20-21(26)15-3-1-2-4-18(15)25(22(20)27)10-9-13-5-6-13/h1-4,7-8,11-13,20,24H,5-6,9-10,23H2.
What are the key properties of 3-(7-amino-1,1-dioxo-4H-1λ6,4-benzothiazin-3-yl)-1-(2-cyclopropylethyl)quinoline-2,4-dione?
3-(7-amino-1,1-dioxo-4H-1λ6,4-benzothiazin-3-yl)-1-(2-cyclopropylethyl)quinoline-2,4-dione has a molecular weight of 423.49 g/mol, XLogP of 2.96, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-amino-1,1-dioxo-4H-1λ6,4-benzothiazin-3-yl)-1-(2-cyclopropylethyl)quinoline-2,4-dione is sourced from PubChem (CID 11676189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).