2,2,7-trimethyl-3,10-dihydro-1H-phenothiazin-4-one

C15H17NOS — CID 11129027

IUPAC2,2,7-trimethyl-3,10-dihydro-1H-phenothiazin-4-one
SMILESCc1ccc2c(c1)SC1=C(CC(C)(C)CC1=O)N2
InChIInChI=1S/C15H17NOS/c1-9-4-5-10-13(6-9)18-14-11(16-10)7-15(2,3)8-12(14)17/h4-6,16H,7-8H2,1-3H3
InChIKeyDYOHCCNNBUPPCC-UHFFFAOYSA-N
MW259.37 g/mol
LogP4.11
Rot. Bonds

About 2,2,7-trimethyl-3,10-dihydro-1H-phenothiazin-4-one

2,2,7-trimethyl-3,10-dihydro-1H-phenothiazin-4-one (PubChem CID 11129027) has the molecular formula C15H17NOS and a molecular weight of 259.37 g/mol. Its IUPAC name is 2,2,7-trimethyl-3,10-dihydro-1H-phenothiazin-4-one.

Molecular Properties

Compound Name2,2,7-trimethyl-3,10-dihydro-1H-phenothiazin-4-one
PubChem CID11129027
Molecular FormulaC15H17NOS
Molecular Weight259.37 g/mol
Exact Mass259.10
IUPAC Name2,2,7-trimethyl-3,10-dihydro-1H-phenothiazin-4-one
SMILESCc1ccc2c(c1)SC1=C(CC(C)(C)CC1=O)N2
InChIInChI=1S/C15H17NOS/c1-9-4-5-10-13(6-9)18-14-11(16-10)7-15(2,3)8-12(14)17/h4-6,16H,7-8H2,1-3H3
InChIKeyDYOHCCNNBUPPCC-UHFFFAOYSA-N
XLogP4.11
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.37
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_66_one(8)', 'substructure': 'N/A'}

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Related Compounds

(6R)-6-(4-fluorophenyl)-3,9,9-trimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 26779134
(6S)-6-(2,6-dichlorophenyl)-3,9,9-trimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 40530158
6-(2,6-difluorophenyl)-3,9,9-trimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 45272445
(6R)-3,9,9-trimethyl-6-pyridin-2-yl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 40513080
7-methoxy-1,10-dihydropyrano[4,3-b][1,4]benzothiazin-4-one
CID 86343850
(6R)-6-(3,4-dimethoxyphenyl)-3,9,9-trimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 1038659
2,7-dimethyl-3,4-dihydro-2H-1,4-benzothiazine
CID 84618469
3,3,6,6-tetramethyl-9-(4-methylphenyl)-2,4,5,7,9,10-hexahydroacridine-1,8-dione
CID 985441
6-[4-(difluoromethoxy)phenyl]-3,9,9-trimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 4611125
3-methoxy-7-methyl-10H-phenothiazine
CID 118537045
6-(4-iodophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[c][1,5]benzothiazepin-7-one
CID 16566983
(6R)-6-(4-hydroxy-3-methoxyphenyl)-3,9,9-trimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 1366869

Frequently Asked Questions

What is the IUPAC name of 2,2,7-trimethyl-3,10-dihydro-1H-phenothiazin-4-one?
The IUPAC name of 2,2,7-trimethyl-3,10-dihydro-1H-phenothiazin-4-one (CID 11129027) is 2,2,7-trimethyl-3,10-dihydro-1H-phenothiazin-4-one.
What is the SMILES notation for 2,2,7-trimethyl-3,10-dihydro-1H-phenothiazin-4-one?
The canonical SMILES for 2,2,7-trimethyl-3,10-dihydro-1H-phenothiazin-4-one is Cc1ccc2c(c1)SC1=C(CC(C)(C)CC1=O)N2.
What is the InChIKey of 2,2,7-trimethyl-3,10-dihydro-1H-phenothiazin-4-one?
The InChIKey is DYOHCCNNBUPPCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NOS/c1-9-4-5-10-13(6-9)18-14-11(16-10)7-15(2,3)8-12(14)17/h4-6,16H,7-8H2,1-3H3.
What are the key properties of 2,2,7-trimethyl-3,10-dihydro-1H-phenothiazin-4-one?
2,2,7-trimethyl-3,10-dihydro-1H-phenothiazin-4-one has a molecular weight of 259.37 g/mol, XLogP of 4.11, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,7-trimethyl-3,10-dihydro-1H-phenothiazin-4-one is sourced from PubChem (CID 11129027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).