5-diethoxyphosphoryl-7-methyl-3,4-dihydro-2H-1,4-benzothiazine

C13H20NO3PS — CID 11077473

IUPAC5-diethoxyphosphoryl-7-methyl-3,4-dihydro-2H-1,4-benzothiazine
SMILESCCOP(=O)(OCC)c1cc(C)cc2c1NCCS2
InChIInChI=1S/C13H20NO3PS/c1-4-16-18(15,17-5-2)11-8-10(3)9-12-13(11)14-6-7-19-12/h8-9,14H,4-7H2,1-3H3
InChIKeyNBBCTPFYLDOQGQ-UHFFFAOYSA-N
MW301.35 g/mol
LogP3.40
Rot. Bonds5

About 5-diethoxyphosphoryl-7-methyl-3,4-dihydro-2H-1,4-benzothiazine

5-diethoxyphosphoryl-7-methyl-3,4-dihydro-2H-1,4-benzothiazine (PubChem CID 11077473) has the molecular formula C13H20NO3PS and a molecular weight of 301.35 g/mol. Its IUPAC name is 5-diethoxyphosphoryl-7-methyl-3,4-dihydro-2H-1,4-benzothiazine.

Molecular Properties

Compound Name5-diethoxyphosphoryl-7-methyl-3,4-dihydro-2H-1,4-benzothiazine
PubChem CID11077473
Molecular FormulaC13H20NO3PS
Molecular Weight301.35 g/mol
Exact Mass301.09
IUPAC Name5-diethoxyphosphoryl-7-methyl-3,4-dihydro-2H-1,4-benzothiazine
SMILESCCOP(=O)(OCC)c1cc(C)cc2c1NCCS2
InChIInChI=1S/C13H20NO3PS/c1-4-16-18(15,17-5-2)11-8-10(3)9-12-13(11)14-6-7-19-12/h8-9,14H,4-7H2,1-3H3
InChIKeyNBBCTPFYLDOQGQ-UHFFFAOYSA-N
XLogP3.40
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-diethoxyphosphoryl-2-(3-diethoxyphosphoryl-5-methylthiophen-2-yl)-5-methylthiophene
CID 59155843
2-diethoxyphosphoryl-6,7-dihydro-5H-1,4-dithiepine
CID 5325113
4-(2-diethoxyphosphorylphenyl)piperidine
CID 23018720
2-(diethoxyphosphorylmethyl)-1,3,5-trimethylbenzene
CID 10400928
2-diethoxyphosphoryl-5-(trifluoromethyl)aniline
CID 166609975
1,3-dibutyl-2-diethoxyphosphoryl-5-methylbenzene
CID 174759505
2-[3,4-bis(diethoxyphosphoryl)thiophen-2-yl]-3,4-bis(diethoxyphosphoryl)thiophene
CID 86638409
4-tert-butyl-2-diethoxyphosphorylphenol
CID 142755834
1-diethoxyphosphoryl-4-methylnaphthalene
CID 122695096
5-diethoxyphosphorylquinoxaline
CID 57308706
methyl 6-ethyl-3,4-dihydro-2H-1,4-benzothiazine-7-carboxylate
CID 140990900
2-diethoxyphosphoryl-6-methylaniline
CID 54543104

Frequently Asked Questions

What is the IUPAC name of 5-diethoxyphosphoryl-7-methyl-3,4-dihydro-2H-1,4-benzothiazine?
The IUPAC name of 5-diethoxyphosphoryl-7-methyl-3,4-dihydro-2H-1,4-benzothiazine (CID 11077473) is 5-diethoxyphosphoryl-7-methyl-3,4-dihydro-2H-1,4-benzothiazine.
What is the SMILES notation for 5-diethoxyphosphoryl-7-methyl-3,4-dihydro-2H-1,4-benzothiazine?
The canonical SMILES for 5-diethoxyphosphoryl-7-methyl-3,4-dihydro-2H-1,4-benzothiazine is CCOP(=O)(OCC)c1cc(C)cc2c1NCCS2.
What is the InChIKey of 5-diethoxyphosphoryl-7-methyl-3,4-dihydro-2H-1,4-benzothiazine?
The InChIKey is NBBCTPFYLDOQGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20NO3PS/c1-4-16-18(15,17-5-2)11-8-10(3)9-12-13(11)14-6-7-19-12/h8-9,14H,4-7H2,1-3H3.
What are the key properties of 5-diethoxyphosphoryl-7-methyl-3,4-dihydro-2H-1,4-benzothiazine?
5-diethoxyphosphoryl-7-methyl-3,4-dihydro-2H-1,4-benzothiazine has a molecular weight of 301.35 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-diethoxyphosphoryl-7-methyl-3,4-dihydro-2H-1,4-benzothiazine is sourced from PubChem (CID 11077473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).