1-(3-phenothiazin-10-ylpropanoyl)pyrrolidine-3-carboxylic acid

C20H20N2O3S — CID 119355124

IUPAC1-(3-phenothiazin-10-ylpropanoyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)CCN2c3ccccc3Sc3ccccc32)C1
InChIInChI=1S/C20H20N2O3S/c23-19(21-11-9-14(13-21)20(24)25)10-12-22-15-5-1-3-7-17(15)26-18-8-4-2-6-16(18)22/h1-8,14H,9-13H2,(H,24,25)
InChIKeyYSAAEDBLWGSWFH-UHFFFAOYSA-N
MW368.46 g/mol
LogP3.61
Rot. Bonds4

About 1-(3-phenothiazin-10-ylpropanoyl)pyrrolidine-3-carboxylic acid

1-(3-phenothiazin-10-ylpropanoyl)pyrrolidine-3-carboxylic acid (PubChem CID 119355124) has the molecular formula C20H20N2O3S and a molecular weight of 368.46 g/mol. Its IUPAC name is 1-(3-phenothiazin-10-ylpropanoyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-phenothiazin-10-ylpropanoyl)pyrrolidine-3-carboxylic acid
PubChem CID119355124
Molecular FormulaC20H20N2O3S
Molecular Weight368.46 g/mol
Exact Mass368.12
IUPAC Name1-(3-phenothiazin-10-ylpropanoyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)CCN2c3ccccc3Sc3ccccc32)C1
InChIInChI=1S/C20H20N2O3S/c23-19(21-11-9-14(13-21)20(24)25)10-12-22-15-5-1-3-7-17(15)26-18-8-4-2-6-16(18)22/h1-8,14H,9-13H2,(H,24,25)
InChIKeyYSAAEDBLWGSWFH-UHFFFAOYSA-N
XLogP3.61
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_666_A(13)', 'substructure': 'N/A'}

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Related Compounds

1-(4-phenothiazin-10-ylbutyl)piperidine-4-carboxylic acid
CID 50852383
(2R)-1-(3-phenothiazin-10-ylpropanoyl)pyrrolidine-2-carboxylic acid
CID 119371996
(3R)-1-[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]pyrrolidine-3-carboxylic acid
CID 125134556
1-[4-(3-chlorophenyl)piperazin-1-yl]-3-phenothiazin-10-ylpropan-1-one
CID 3618760
(3R)-1-[2-(2-phenothiazin-10-ylethoxy)ethyl]piperidine-3-carboxylic acid;hydrochloride
CID 24842634
1-[3-(2-oxo-3,4-dihydroquinolin-1-yl)propanoyl]piperidine-4-carboxylic acid
CID 119166747
1-[3-(benzenesulfonyl)propanoyl]pyrrolidine-3-carboxylic acid
CID 63005902
1-[3-(triazol-1-yl)propanoyl]pyrrolidine-3-carboxylic acid
CID 63006196
1-[3-(2-chlorophenothiazin-10-yl)propyl]piperidine-4-carboxylic acid
CID 23622737
(3S)-1-[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]piperidine-3-carboxylic acid
CID 119137272
(3S)-1-[3-(4-chlorophenyl)propanoyl]pyrrolidine-3-carboxylic acid
CID 124700361
1-[2-(2,3-dihydroindol-1-yl)acetyl]pyrrolidine-3-carboxylic acid
CID 119353686

Frequently Asked Questions

What is the IUPAC name of 1-(3-phenothiazin-10-ylpropanoyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(3-phenothiazin-10-ylpropanoyl)pyrrolidine-3-carboxylic acid (CID 119355124) is 1-(3-phenothiazin-10-ylpropanoyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(3-phenothiazin-10-ylpropanoyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(3-phenothiazin-10-ylpropanoyl)pyrrolidine-3-carboxylic acid is O=C(O)C1CCN(C(=O)CCN2c3ccccc3Sc3ccccc32)C1.
What is the InChIKey of 1-(3-phenothiazin-10-ylpropanoyl)pyrrolidine-3-carboxylic acid?
The InChIKey is YSAAEDBLWGSWFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3S/c23-19(21-11-9-14(13-21)20(24)25)10-12-22-15-5-1-3-7-17(15)26-18-8-4-2-6-16(18)22/h1-8,14H,9-13H2,(H,24,25).
What are the key properties of 1-(3-phenothiazin-10-ylpropanoyl)pyrrolidine-3-carboxylic acid?
1-(3-phenothiazin-10-ylpropanoyl)pyrrolidine-3-carboxylic acid has a molecular weight of 368.46 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-phenothiazin-10-ylpropanoyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119355124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).