2-methylpropyl phenothiazine-10-carboxylate

C17H17NO2S — CID 139765578

IUPAC2-methylpropyl phenothiazine-10-carboxylate
SMILESCC(C)COC(=O)N1c2ccccc2Sc2ccccc21
InChIInChI=1S/C17H17NO2S/c1-12(2)11-20-17(19)18-13-7-3-5-9-15(13)21-16-10-6-4-8-14(16)18/h3-10,12H,11H2,1-2H3
InChIKeySXPDNPYKBQPOJC-UHFFFAOYSA-N
MW299.39 g/mol
LogP5.08
Rot. Bonds2

About 2-methylpropyl phenothiazine-10-carboxylate

2-methylpropyl phenothiazine-10-carboxylate (PubChem CID 139765578) has the molecular formula C17H17NO2S and a molecular weight of 299.39 g/mol. Its IUPAC name is 2-methylpropyl phenothiazine-10-carboxylate.

Molecular Properties

Compound Name2-methylpropyl phenothiazine-10-carboxylate
PubChem CID139765578
Molecular FormulaC17H17NO2S
Molecular Weight299.39 g/mol
Exact Mass299.10
IUPAC Name2-methylpropyl phenothiazine-10-carboxylate
SMILESCC(C)COC(=O)N1c2ccccc2Sc2ccccc21
InChIInChI=1S/C17H17NO2S/c1-12(2)11-20-17(19)18-13-7-3-5-9-15(13)21-16-10-6-4-8-14(16)18/h3-10,12H,11H2,1-2H3
InChIKeySXPDNPYKBQPOJC-UHFFFAOYSA-N
XLogP5.08
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500299.39
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl phenothiazine-10-carboxylate?
The IUPAC name of 2-methylpropyl phenothiazine-10-carboxylate (CID 139765578) is 2-methylpropyl phenothiazine-10-carboxylate.
What is the SMILES notation for 2-methylpropyl phenothiazine-10-carboxylate?
The canonical SMILES for 2-methylpropyl phenothiazine-10-carboxylate is CC(C)COC(=O)N1c2ccccc2Sc2ccccc21.
What is the InChIKey of 2-methylpropyl phenothiazine-10-carboxylate?
The InChIKey is SXPDNPYKBQPOJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO2S/c1-12(2)11-20-17(19)18-13-7-3-5-9-15(13)21-16-10-6-4-8-14(16)18/h3-10,12H,11H2,1-2H3.
What are the key properties of 2-methylpropyl phenothiazine-10-carboxylate?
2-methylpropyl phenothiazine-10-carboxylate has a molecular weight of 299.39 g/mol, XLogP of 5.08, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl phenothiazine-10-carboxylate is sourced from PubChem (CID 139765578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).