5,10-dioxo-10-propan-2-yl-[1,4]benzothiaphosphinino[3,2-b]pyridin-1-ium-1-amine

C14H16N2O2PS+ — CID 147578576

IUPAC5,10-dioxo-10-propan-2-yl-[1,4]benzothiaphosphinino[3,2-b]pyridin-1-ium-1-amine
SMILESCC(C)P1(=O)c2ccccc2S(=O)c2ccc[n+](N)c21
InChIInChI=1S/C14H16N2O2PS/c1-10(2)19(17)11-6-3-4-7-12(11)20(18)13-8-5-9-16(15)14(13)19/h3-10H,15H2,1-2H3/q+1
InChIKeyQIRUVLWLFNPHFJ-UHFFFAOYSA-N
MW307.34 g/mol
LogP0.89
Rot. Bonds1

About 5,10-dioxo-10-propan-2-yl-[1,4]benzothiaphosphinino[3,2-b]pyridin-1-ium-1-amine

5,10-dioxo-10-propan-2-yl-[1,4]benzothiaphosphinino[3,2-b]pyridin-1-ium-1-amine (PubChem CID 147578576) has the molecular formula C14H16N2O2PS+ and a molecular weight of 307.34 g/mol. Its IUPAC name is 5,10-dioxo-10-propan-2-yl-[1,4]benzothiaphosphinino[3,2-b]pyridin-1-ium-1-amine.

Molecular Properties

Compound Name5,10-dioxo-10-propan-2-yl-[1,4]benzothiaphosphinino[3,2-b]pyridin-1-ium-1-amine
PubChem CID147578576
Molecular FormulaC14H16N2O2PS+
Molecular Weight307.34 g/mol
Exact Mass307.07
IUPAC Name5,10-dioxo-10-propan-2-yl-[1,4]benzothiaphosphinino[3,2-b]pyridin-1-ium-1-amine
SMILESCC(C)P1(=O)c2ccccc2S(=O)c2ccc[n+](N)c21
InChIInChI=1S/C14H16N2O2PS/c1-10(2)19(17)11-6-3-4-7-12(11)20(18)13-8-5-9-16(15)14(13)19/h3-10H,15H2,1-2H3/q+1
InChIKeyQIRUVLWLFNPHFJ-UHFFFAOYSA-N
XLogP0.89
TPSA64.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.34
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,10-dioxo-10-propan-2-yl-[1,4]benzothiaphosphinino[3,2-b]pyridin-1-ium-1-amine?
The IUPAC name of 5,10-dioxo-10-propan-2-yl-[1,4]benzothiaphosphinino[3,2-b]pyridin-1-ium-1-amine (CID 147578576) is 5,10-dioxo-10-propan-2-yl-[1,4]benzothiaphosphinino[3,2-b]pyridin-1-ium-1-amine.
What is the SMILES notation for 5,10-dioxo-10-propan-2-yl-[1,4]benzothiaphosphinino[3,2-b]pyridin-1-ium-1-amine?
The canonical SMILES for 5,10-dioxo-10-propan-2-yl-[1,4]benzothiaphosphinino[3,2-b]pyridin-1-ium-1-amine is CC(C)P1(=O)c2ccccc2S(=O)c2ccc[n+](N)c21.
What is the InChIKey of 5,10-dioxo-10-propan-2-yl-[1,4]benzothiaphosphinino[3,2-b]pyridin-1-ium-1-amine?
The InChIKey is QIRUVLWLFNPHFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2PS/c1-10(2)19(17)11-6-3-4-7-12(11)20(18)13-8-5-9-16(15)14(13)19/h3-10H,15H2,1-2H3/q+1.
What are the key properties of 5,10-dioxo-10-propan-2-yl-[1,4]benzothiaphosphinino[3,2-b]pyridin-1-ium-1-amine?
5,10-dioxo-10-propan-2-yl-[1,4]benzothiaphosphinino[3,2-b]pyridin-1-ium-1-amine has a molecular weight of 307.34 g/mol, XLogP of 0.89, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,10-dioxo-10-propan-2-yl-[1,4]benzothiaphosphinino[3,2-b]pyridin-1-ium-1-amine is sourced from PubChem (CID 147578576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).