3-(3-methoxy-7-methylphenothiazin-10-yl)propyl prop-2-enoate

C20H21NO3S — CID 118545445

IUPAC3-(3-methoxy-7-methylphenothiazin-10-yl)propyl prop-2-enoate
SMILESC=CC(=O)OCCCN1c2ccc(C)cc2Sc2cc(OC)ccc21
InChIInChI=1S/C20H21NO3S/c1-4-20(22)24-11-5-10-21-16-8-6-14(2)12-18(16)25-19-13-15(23-3)7-9-17(19)21/h4,6-9,12-13H,1,5,10-11H2,2-3H3
InChIKeyDIQOSXAWBSQACZ-UHFFFAOYSA-N
MW355.46 g/mol
LogP4.73
Rot. Bonds6

About 3-(3-methoxy-7-methylphenothiazin-10-yl)propyl prop-2-enoate

3-(3-methoxy-7-methylphenothiazin-10-yl)propyl prop-2-enoate (PubChem CID 118545445) has the molecular formula C20H21NO3S and a molecular weight of 355.46 g/mol. Its IUPAC name is 3-(3-methoxy-7-methylphenothiazin-10-yl)propyl prop-2-enoate.

Molecular Properties

Compound Name3-(3-methoxy-7-methylphenothiazin-10-yl)propyl prop-2-enoate
PubChem CID118545445
Molecular FormulaC20H21NO3S
Molecular Weight355.46 g/mol
Exact Mass355.12
IUPAC Name3-(3-methoxy-7-methylphenothiazin-10-yl)propyl prop-2-enoate
SMILESC=CC(=O)OCCCN1c2ccc(C)cc2Sc2cc(OC)ccc21
InChIInChI=1S/C20H21NO3S/c1-4-20(22)24-11-5-10-21-16-8-6-14(2)12-18(16)25-19-13-15(23-3)7-9-17(19)21/h4,6-9,12-13H,1,5,10-11H2,2-3H3
InChIKeyDIQOSXAWBSQACZ-UHFFFAOYSA-N
XLogP4.73
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-(3-methoxy-7-methylphenothiazin-10-yl)propyl prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-prop-2-enoyloxybutyl 2-(3-butyl-6-methoxy-1,3-benzothiazol-2-ylidene)-2-cyanoacetate
CID 76619804
(4-methylphenyl) 7-prop-2-enoyloxyheptanoate
CID 21049752
3-N,3-N,7-N,7-N-tetrakis[2,2-bis(4-methoxyphenyl)ethenyl]-10-pentylphenothiazine-3,7-diamine
CID 139339353
(2Z)-3-ethyl-2-ethylidene-6-methoxy-1,3-benzothiazole
CID 59989538
2-[4-(4-methoxyphenyl)phenoxy]ethyl prop-2-enoate
CID 59181081
6-methoxyhexyl prop-2-enoate;3-methyl-5-(4-methylphenyl)-1,2-oxazole
CID 91122695
3-[3-methyl-4-(3-prop-2-enoyloxypropoxy)phenoxy]propyl prop-2-enoate
CID 67394118
4-(3-fluoro-4-methylphenoxy)butyl prop-2-enoate
CID 59747405
butyl prop-2-enoate;1,2-xylene
CID 70409011
(6-methylnaphthalen-2-yl) 6-(4-prop-2-enoyloxybutoxycarbonyloxy)naphthalene-2-carboxylate
CID 123854949
(4-methylphenyl) 4-(4-prop-2-enoyloxybutoxy)benzoate;methyl 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 158691914
2-(2,4-dimethylphenoxy)ethyl prop-2-enoate
CID 58160672

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxy-7-methylphenothiazin-10-yl)propyl prop-2-enoate?
The IUPAC name of 3-(3-methoxy-7-methylphenothiazin-10-yl)propyl prop-2-enoate (CID 118545445) is 3-(3-methoxy-7-methylphenothiazin-10-yl)propyl prop-2-enoate.
What is the SMILES notation for 3-(3-methoxy-7-methylphenothiazin-10-yl)propyl prop-2-enoate?
The canonical SMILES for 3-(3-methoxy-7-methylphenothiazin-10-yl)propyl prop-2-enoate is C=CC(=O)OCCCN1c2ccc(C)cc2Sc2cc(OC)ccc21.
What is the InChIKey of 3-(3-methoxy-7-methylphenothiazin-10-yl)propyl prop-2-enoate?
The InChIKey is DIQOSXAWBSQACZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO3S/c1-4-20(22)24-11-5-10-21-16-8-6-14(2)12-18(16)25-19-13-15(23-3)7-9-17(19)21/h4,6-9,12-13H,1,5,10-11H2,2-3H3.
What are the key properties of 3-(3-methoxy-7-methylphenothiazin-10-yl)propyl prop-2-enoate?
3-(3-methoxy-7-methylphenothiazin-10-yl)propyl prop-2-enoate has a molecular weight of 355.46 g/mol, XLogP of 4.73, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxy-7-methylphenothiazin-10-yl)propyl prop-2-enoate is sourced from PubChem (CID 118545445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).