2-(2-methylaziridin-2-yl)-10-oxo-10-propan-2-yl-[1,4]benzothiaphosphinino[3,2-b]pyridin-1-ium-1-amine

C17H21N3OPS+ — CID 170081188

IUPAC2-(2-methylaziridin-2-yl)-10-oxo-10-propan-2-yl-[1,4]benzothiaphosphinino[3,2-b]pyridin-1-ium-1-amine
SMILESCC(C)P1(=O)c2ccccc2Sc2ccc(C3(C)CN3)[n+](N)c21
InChIInChI=1S/C17H21N3OPS/c1-11(2)22(21)12-6-4-5-7-13(12)23-14-8-9-15(17(3)10-19-17)20(18)16(14)22/h4-9,11,19H,10,18H2,1-3H3/q+1
InChIKeyBCHKZXGDUOOCBT-UHFFFAOYSA-N
MW346.42 g/mol
LogP1.69
Rot. Bonds2

About 2-(2-methylaziridin-2-yl)-10-oxo-10-propan-2-yl-[1,4]benzothiaphosphinino[3,2-b]pyridin-1-ium-1-amine

2-(2-methylaziridin-2-yl)-10-oxo-10-propan-2-yl-[1,4]benzothiaphosphinino[3,2-b]pyridin-1-ium-1-amine (PubChem CID 170081188) has the molecular formula C17H21N3OPS+ and a molecular weight of 346.42 g/mol. Its IUPAC name is 2-(2-methylaziridin-2-yl)-10-oxo-10-propan-2-yl-[1,4]benzothiaphosphinino[3,2-b]pyridin-1-ium-1-amine.

Molecular Properties

Compound Name2-(2-methylaziridin-2-yl)-10-oxo-10-propan-2-yl-[1,4]benzothiaphosphinino[3,2-b]pyridin-1-ium-1-amine
PubChem CID170081188
Molecular FormulaC17H21N3OPS+
Molecular Weight346.42 g/mol
Exact Mass346.11
IUPAC Name2-(2-methylaziridin-2-yl)-10-oxo-10-propan-2-yl-[1,4]benzothiaphosphinino[3,2-b]pyridin-1-ium-1-amine
SMILESCC(C)P1(=O)c2ccccc2Sc2ccc(C3(C)CN3)[n+](N)c21
InChIInChI=1S/C17H21N3OPS/c1-11(2)22(21)12-6-4-5-7-13(12)23-14-8-9-15(17(3)10-19-17)20(18)16(14)22/h4-9,11,19H,10,18H2,1-3H3/q+1
InChIKeyBCHKZXGDUOOCBT-UHFFFAOYSA-N
XLogP1.69
TPSA68.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.42
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylaziridin-2-yl)-10-oxo-10-propan-2-yl-[1,4]benzothiaphosphinino[3,2-b]pyridin-1-ium-1-amine?
The IUPAC name of 2-(2-methylaziridin-2-yl)-10-oxo-10-propan-2-yl-[1,4]benzothiaphosphinino[3,2-b]pyridin-1-ium-1-amine (CID 170081188) is 2-(2-methylaziridin-2-yl)-10-oxo-10-propan-2-yl-[1,4]benzothiaphosphinino[3,2-b]pyridin-1-ium-1-amine.
What is the SMILES notation for 2-(2-methylaziridin-2-yl)-10-oxo-10-propan-2-yl-[1,4]benzothiaphosphinino[3,2-b]pyridin-1-ium-1-amine?
The canonical SMILES for 2-(2-methylaziridin-2-yl)-10-oxo-10-propan-2-yl-[1,4]benzothiaphosphinino[3,2-b]pyridin-1-ium-1-amine is CC(C)P1(=O)c2ccccc2Sc2ccc(C3(C)CN3)[n+](N)c21.
What is the InChIKey of 2-(2-methylaziridin-2-yl)-10-oxo-10-propan-2-yl-[1,4]benzothiaphosphinino[3,2-b]pyridin-1-ium-1-amine?
The InChIKey is BCHKZXGDUOOCBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3OPS/c1-11(2)22(21)12-6-4-5-7-13(12)23-14-8-9-15(17(3)10-19-17)20(18)16(14)22/h4-9,11,19H,10,18H2,1-3H3/q+1.
What are the key properties of 2-(2-methylaziridin-2-yl)-10-oxo-10-propan-2-yl-[1,4]benzothiaphosphinino[3,2-b]pyridin-1-ium-1-amine?
2-(2-methylaziridin-2-yl)-10-oxo-10-propan-2-yl-[1,4]benzothiaphosphinino[3,2-b]pyridin-1-ium-1-amine has a molecular weight of 346.42 g/mol, XLogP of 1.69, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylaziridin-2-yl)-10-oxo-10-propan-2-yl-[1,4]benzothiaphosphinino[3,2-b]pyridin-1-ium-1-amine is sourced from PubChem (CID 170081188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).