(2S)-2-(7-methoxy-10-methylphenothiazin-2-yl)propanoic acid

C17H17NO3S — CID 90479106

IUPAC(2S)-2-(7-methoxy-10-methylphenothiazin-2-yl)propanoic acid
SMILESCOc1ccc2c(c1)Sc1ccc([C@H](C)C(=O)O)cc1N2C
InChIInChI=1S/C17H17NO3S/c1-10(17(19)20)11-4-7-15-14(8-11)18(2)13-6-5-12(21-3)9-16(13)22-15/h4-10H,1-3H3,(H,19,20)/t10-/m0/s1
InChIKeyVSQMKHNDXWGCDB-JTQLQIEISA-N
MW315.39 g/mol
LogP4.12
Rot. Bonds3

About (2S)-2-(7-methoxy-10-methylphenothiazin-2-yl)propanoic acid

(2S)-2-(7-methoxy-10-methylphenothiazin-2-yl)propanoic acid (PubChem CID 90479106) has the molecular formula C17H17NO3S and a molecular weight of 315.39 g/mol. Its IUPAC name is (2S)-2-(7-methoxy-10-methylphenothiazin-2-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(7-methoxy-10-methylphenothiazin-2-yl)propanoic acid
PubChem CID90479106
Molecular FormulaC17H17NO3S
Molecular Weight315.39 g/mol
Exact Mass315.09
IUPAC Name(2S)-2-(7-methoxy-10-methylphenothiazin-2-yl)propanoic acid
SMILESCOc1ccc2c(c1)Sc1ccc([C@H](C)C(=O)O)cc1N2C
InChIInChI=1S/C17H17NO3S/c1-10(17(19)20)11-4-7-15-14(8-11)18(2)13-6-5-12(21-3)9-16(13)22-15/h4-10H,1-3H3,(H,19,20)/t10-/m0/s1
InChIKeyVSQMKHNDXWGCDB-JTQLQIEISA-N
XLogP4.12
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-2-(7-methoxy-10-methylphenothiazin-2-yl)propanoic acid with MolForge

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Related Compounds

Protizinic Acid
CID 71862
2-(Acetyloxy)benzoic acid--2-(7-methoxy-10-methyl-10H-phenothiazin-2-yl)propanoic acid (1/1)
CID 187065
Protizinic acid hydroxide
CID 3050291
1-(7-Methoxy-10-methyl-10H-phenothiazin-2-yl)ethan-1-one
CID 84120
7-Methoxy-alpha,10-dimethyl-10H-phenothiazine-2-acetaldehyde
CID 20516237
2-[6-(Aminomethyl)-10-hexyl-3,7-dimethoxyphenothiazin-4-yl]-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid
CID 67645291
2-[6-(Aminomethyl)-10-hexyl-3,7-dimethoxyphenothiazin-4-yl]acetic acid;2,2,2-trifluoroacetic acid
CID 67645893
2-[6-(Aminomethyl)-3,7-dimethoxy-10-methylphenothiazin-4-yl]acetic acid;2,2,2-trifluoroacetic acid
CID 67646179
[2-[6-(Aminomethyl)-10-hexyl-3,7-dimethoxyphenothiazin-4-yl]acetyl] 2,2,2-trifluoroacetate
CID 88335677
[2-[6-(Aminomethyl)-3,7-dimethoxy-10-methylphenothiazin-4-yl]acetyl] 2,2,2-trifluoroacetate
CID 88335805
(2,2,2-Trifluoroacetyl) 2-[6-(aminomethyl)-3,7-dimethoxy-10-methylphenothiazin-4-yl]-3-phenylpropanoate
CID 174348775
1-O-ethyl 3-O-methyl 2-(7-methoxy-10-methylphenothiazin-2-yl)-2-methylpropanedioate
CID 134990211

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(7-methoxy-10-methylphenothiazin-2-yl)propanoic acid?
The IUPAC name of (2S)-2-(7-methoxy-10-methylphenothiazin-2-yl)propanoic acid (CID 90479106) is (2S)-2-(7-methoxy-10-methylphenothiazin-2-yl)propanoic acid.
What is the SMILES notation for (2S)-2-(7-methoxy-10-methylphenothiazin-2-yl)propanoic acid?
The canonical SMILES for (2S)-2-(7-methoxy-10-methylphenothiazin-2-yl)propanoic acid is COc1ccc2c(c1)Sc1ccc([C@H](C)C(=O)O)cc1N2C.
What is the InChIKey of (2S)-2-(7-methoxy-10-methylphenothiazin-2-yl)propanoic acid?
The InChIKey is VSQMKHNDXWGCDB-JTQLQIEISA-N. The full InChI is InChI=1S/C17H17NO3S/c1-10(17(19)20)11-4-7-15-14(8-11)18(2)13-6-5-12(21-3)9-16(13)22-15/h4-10H,1-3H3,(H,19,20)/t10-/m0/s1.
What are the key properties of (2S)-2-(7-methoxy-10-methylphenothiazin-2-yl)propanoic acid?
(2S)-2-(7-methoxy-10-methylphenothiazin-2-yl)propanoic acid has a molecular weight of 315.39 g/mol, XLogP of 4.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(7-methoxy-10-methylphenothiazin-2-yl)propanoic acid is sourced from PubChem (CID 90479106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).