3-(1,2-dimethyl-5-oxophenothiazin-10-yl)-N-[[3-methoxy-5-(2-methylprop-1-enyl)thiophen-2-yl]methyl]propan-1-amine

C27H32N2O2S2 — CID 20715052

IUPAC3-(1,2-dimethyl-5-oxophenothiazin-10-yl)-N-[[3-methoxy-5-(2-methylprop-1-enyl)thiophen-2-yl]methyl]propan-1-amine
SMILESCOc1cc(C=C(C)C)sc1CNCCCN1c2ccccc2S(=O)c2ccc(C)c(C)c21
InChIInChI=1S/C27H32N2O2S2/c1-18(2)15-21-16-23(31-5)24(32-21)17-28-13-8-14-29-22-9-6-7-10-25(22)33(30)26-12-11-19(3)20(4)27(26)29/h6-7,9-12,15-16,28H,8,13-14,17H2,1-5H3
InChIKeyCKBKVDIXUICTTK-UHFFFAOYSA-N
MW480.70 g/mol
LogP6.59
Rot. Bonds8

About 3-(1,2-dimethyl-5-oxophenothiazin-10-yl)-N-[[3-methoxy-5-(2-methylprop-1-enyl)thiophen-2-yl]methyl]propan-1-amine

3-(1,2-dimethyl-5-oxophenothiazin-10-yl)-N-[[3-methoxy-5-(2-methylprop-1-enyl)thiophen-2-yl]methyl]propan-1-amine (PubChem CID 20715052) has the molecular formula C27H32N2O2S2 and a molecular weight of 480.70 g/mol. Its IUPAC name is 3-(1,2-dimethyl-5-oxophenothiazin-10-yl)-N-[[3-methoxy-5-(2-methylprop-1-enyl)thiophen-2-yl]methyl]propan-1-amine.

Molecular Properties

Compound Name3-(1,2-dimethyl-5-oxophenothiazin-10-yl)-N-[[3-methoxy-5-(2-methylprop-1-enyl)thiophen-2-yl]methyl]propan-1-amine
PubChem CID20715052
Molecular FormulaC27H32N2O2S2
Molecular Weight480.70 g/mol
Exact Mass480.19
IUPAC Name3-(1,2-dimethyl-5-oxophenothiazin-10-yl)-N-[[3-methoxy-5-(2-methylprop-1-enyl)thiophen-2-yl]methyl]propan-1-amine
SMILESCOc1cc(C=C(C)C)sc1CNCCCN1c2ccccc2S(=O)c2ccc(C)c(C)c21
InChIInChI=1S/C27H32N2O2S2/c1-18(2)15-21-16-23(31-5)24(32-21)17-28-13-8-14-29-22-9-6-7-10-25(22)33(30)26-12-11-19(3)20(4)27(26)29/h6-7,9-12,15-16,28H,8,13-14,17H2,1-5H3
InChIKeyCKBKVDIXUICTTK-UHFFFAOYSA-N
XLogP6.59
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.70
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(1,2-dimethyl-5-oxophenothiazin-10-yl)-N-[[3-methoxy-5-(2-methylprop-1-enyl)thiophen-2-yl]methyl]propan-1-amine?
The IUPAC name of 3-(1,2-dimethyl-5-oxophenothiazin-10-yl)-N-[[3-methoxy-5-(2-methylprop-1-enyl)thiophen-2-yl]methyl]propan-1-amine (CID 20715052) is 3-(1,2-dimethyl-5-oxophenothiazin-10-yl)-N-[[3-methoxy-5-(2-methylprop-1-enyl)thiophen-2-yl]methyl]propan-1-amine.
What is the SMILES notation for 3-(1,2-dimethyl-5-oxophenothiazin-10-yl)-N-[[3-methoxy-5-(2-methylprop-1-enyl)thiophen-2-yl]methyl]propan-1-amine?
The canonical SMILES for 3-(1,2-dimethyl-5-oxophenothiazin-10-yl)-N-[[3-methoxy-5-(2-methylprop-1-enyl)thiophen-2-yl]methyl]propan-1-amine is COc1cc(C=C(C)C)sc1CNCCCN1c2ccccc2S(=O)c2ccc(C)c(C)c21.
What is the InChIKey of 3-(1,2-dimethyl-5-oxophenothiazin-10-yl)-N-[[3-methoxy-5-(2-methylprop-1-enyl)thiophen-2-yl]methyl]propan-1-amine?
The InChIKey is CKBKVDIXUICTTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O2S2/c1-18(2)15-21-16-23(31-5)24(32-21)17-28-13-8-14-29-22-9-6-7-10-25(22)33(30)26-12-11-19(3)20(4)27(26)29/h6-7,9-12,15-16,28H,8,13-14,17H2,1-5H3.
What are the key properties of 3-(1,2-dimethyl-5-oxophenothiazin-10-yl)-N-[[3-methoxy-5-(2-methylprop-1-enyl)thiophen-2-yl]methyl]propan-1-amine?
3-(1,2-dimethyl-5-oxophenothiazin-10-yl)-N-[[3-methoxy-5-(2-methylprop-1-enyl)thiophen-2-yl]methyl]propan-1-amine has a molecular weight of 480.70 g/mol, XLogP of 6.59, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2-dimethyl-5-oxophenothiazin-10-yl)-N-[[3-methoxy-5-(2-methylprop-1-enyl)thiophen-2-yl]methyl]propan-1-amine is sourced from PubChem (CID 20715052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).