8-nitro-2-(2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-6-(trifluoromethyl)-1,3-benzothiazin-4-one

C22H14F3N5O3S — CID 71501206

IUPAC8-nitro-2-(2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-6-(trifluoromethyl)-1,3-benzothiazin-4-one
SMILESO=c1nc(N2CCc3nc(-c4ccccc4)ncc3C2)sc2c([N+](=O)[O-])cc(C(F)(F)F)cc12
InChIInChI=1S/C22H14F3N5O3S/c23-22(24,25)14-8-15-18(17(9-14)30(32)33)34-21(28-20(15)31)29-7-6-16-13(11-29)10-26-19(27-16)12-4-2-1-3-5-12/h1-5,8-10H,6-7,11H2
InChIKeyHCGNJFIXTGQBFG-UHFFFAOYSA-N
MW485.45 g/mol
LogP4.60
Rot. Bonds3

About 8-nitro-2-(2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-6-(trifluoromethyl)-1,3-benzothiazin-4-one

8-nitro-2-(2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-6-(trifluoromethyl)-1,3-benzothiazin-4-one (PubChem CID 71501206) has the molecular formula C22H14F3N5O3S and a molecular weight of 485.45 g/mol. Its IUPAC name is 8-nitro-2-(2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-6-(trifluoromethyl)-1,3-benzothiazin-4-one.

Molecular Properties

Compound Name8-nitro-2-(2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-6-(trifluoromethyl)-1,3-benzothiazin-4-one
PubChem CID71501206
Molecular FormulaC22H14F3N5O3S
Molecular Weight485.45 g/mol
Exact Mass485.08
IUPAC Name8-nitro-2-(2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-6-(trifluoromethyl)-1,3-benzothiazin-4-one
SMILESO=c1nc(N2CCc3nc(-c4ccccc4)ncc3C2)sc2c([N+](=O)[O-])cc(C(F)(F)F)cc12
InChIInChI=1S/C22H14F3N5O3S/c23-22(24,25)14-8-15-18(17(9-14)30(32)33)34-21(28-20(15)31)29-7-6-16-13(11-29)10-26-19(27-16)12-4-2-1-3-5-12/h1-5,8-10H,6-7,11H2
InChIKeyHCGNJFIXTGQBFG-UHFFFAOYSA-N
XLogP4.60
TPSA102.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.45
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-nitro-2-(2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-6-(trifluoromethyl)-1,3-benzothiazin-4-one?
The IUPAC name of 8-nitro-2-(2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-6-(trifluoromethyl)-1,3-benzothiazin-4-one (CID 71501206) is 8-nitro-2-(2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-6-(trifluoromethyl)-1,3-benzothiazin-4-one.
What is the SMILES notation for 8-nitro-2-(2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-6-(trifluoromethyl)-1,3-benzothiazin-4-one?
The canonical SMILES for 8-nitro-2-(2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-6-(trifluoromethyl)-1,3-benzothiazin-4-one is O=c1nc(N2CCc3nc(-c4ccccc4)ncc3C2)sc2c([N+](=O)[O-])cc(C(F)(F)F)cc12.
What is the InChIKey of 8-nitro-2-(2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-6-(trifluoromethyl)-1,3-benzothiazin-4-one?
The InChIKey is HCGNJFIXTGQBFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F3N5O3S/c23-22(24,25)14-8-15-18(17(9-14)30(32)33)34-21(28-20(15)31)29-7-6-16-13(11-29)10-26-19(27-16)12-4-2-1-3-5-12/h1-5,8-10H,6-7,11H2.
What are the key properties of 8-nitro-2-(2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-6-(trifluoromethyl)-1,3-benzothiazin-4-one?
8-nitro-2-(2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-6-(trifluoromethyl)-1,3-benzothiazin-4-one has a molecular weight of 485.45 g/mol, XLogP of 4.60, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-nitro-2-(2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-6-(trifluoromethyl)-1,3-benzothiazin-4-one is sourced from PubChem (CID 71501206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).