3-(7-fluoro-1,2-dimethyl-5-oxophenothiazin-10-yl)-N-[(3-methylthiophen-2-yl)methyl]propan-1-amine

C23H25FN2OS2 — CID 20633052

IUPAC3-(7-fluoro-1,2-dimethyl-5-oxophenothiazin-10-yl)-N-[(3-methylthiophen-2-yl)methyl]propan-1-amine
SMILESCc1ccsc1CNCCCN1c2ccc(F)cc2S(=O)c2ccc(C)c(C)c21
InChIInChI=1S/C23H25FN2OS2/c1-15-5-8-21-23(17(15)3)26(19-7-6-18(24)13-22(19)29(21)27)11-4-10-25-14-20-16(2)9-12-28-20/h5-9,12-13,25H,4,10-11,14H2,1-3H3
InChIKeyCGGFIYGSAZFUGM-UHFFFAOYSA-N
MW428.60 g/mol
LogP5.61
Rot. Bonds6

About 3-(7-fluoro-1,2-dimethyl-5-oxophenothiazin-10-yl)-N-[(3-methylthiophen-2-yl)methyl]propan-1-amine

3-(7-fluoro-1,2-dimethyl-5-oxophenothiazin-10-yl)-N-[(3-methylthiophen-2-yl)methyl]propan-1-amine (PubChem CID 20633052) has the molecular formula C23H25FN2OS2 and a molecular weight of 428.60 g/mol. Its IUPAC name is 3-(7-fluoro-1,2-dimethyl-5-oxophenothiazin-10-yl)-N-[(3-methylthiophen-2-yl)methyl]propan-1-amine.

Molecular Properties

Compound Name3-(7-fluoro-1,2-dimethyl-5-oxophenothiazin-10-yl)-N-[(3-methylthiophen-2-yl)methyl]propan-1-amine
PubChem CID20633052
Molecular FormulaC23H25FN2OS2
Molecular Weight428.60 g/mol
Exact Mass428.14
IUPAC Name3-(7-fluoro-1,2-dimethyl-5-oxophenothiazin-10-yl)-N-[(3-methylthiophen-2-yl)methyl]propan-1-amine
SMILESCc1ccsc1CNCCCN1c2ccc(F)cc2S(=O)c2ccc(C)c(C)c21
InChIInChI=1S/C23H25FN2OS2/c1-15-5-8-21-23(17(15)3)26(19-7-6-18(24)13-22(19)29(21)27)11-4-10-25-14-20-16(2)9-12-28-20/h5-9,12-13,25H,4,10-11,14H2,1-3H3
InChIKeyCGGFIYGSAZFUGM-UHFFFAOYSA-N
XLogP5.61
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.60
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(7-fluoro-1,2-dimethyl-5-oxophenothiazin-10-yl)-N-[(3-methylthiophen-2-yl)methyl]propan-1-amine?
The IUPAC name of 3-(7-fluoro-1,2-dimethyl-5-oxophenothiazin-10-yl)-N-[(3-methylthiophen-2-yl)methyl]propan-1-amine (CID 20633052) is 3-(7-fluoro-1,2-dimethyl-5-oxophenothiazin-10-yl)-N-[(3-methylthiophen-2-yl)methyl]propan-1-amine.
What is the SMILES notation for 3-(7-fluoro-1,2-dimethyl-5-oxophenothiazin-10-yl)-N-[(3-methylthiophen-2-yl)methyl]propan-1-amine?
The canonical SMILES for 3-(7-fluoro-1,2-dimethyl-5-oxophenothiazin-10-yl)-N-[(3-methylthiophen-2-yl)methyl]propan-1-amine is Cc1ccsc1CNCCCN1c2ccc(F)cc2S(=O)c2ccc(C)c(C)c21.
What is the InChIKey of 3-(7-fluoro-1,2-dimethyl-5-oxophenothiazin-10-yl)-N-[(3-methylthiophen-2-yl)methyl]propan-1-amine?
The InChIKey is CGGFIYGSAZFUGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN2OS2/c1-15-5-8-21-23(17(15)3)26(19-7-6-18(24)13-22(19)29(21)27)11-4-10-25-14-20-16(2)9-12-28-20/h5-9,12-13,25H,4,10-11,14H2,1-3H3.
What are the key properties of 3-(7-fluoro-1,2-dimethyl-5-oxophenothiazin-10-yl)-N-[(3-methylthiophen-2-yl)methyl]propan-1-amine?
3-(7-fluoro-1,2-dimethyl-5-oxophenothiazin-10-yl)-N-[(3-methylthiophen-2-yl)methyl]propan-1-amine has a molecular weight of 428.60 g/mol, XLogP of 5.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-fluoro-1,2-dimethyl-5-oxophenothiazin-10-yl)-N-[(3-methylthiophen-2-yl)methyl]propan-1-amine is sourced from PubChem (CID 20633052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).