ethyl 4-methyl-1-(3-oxobutyl)-2,3-dihydrophenothiazine-1-carboxylate

C20H23NO3S — CID 11002833

IUPACethyl 4-methyl-1-(3-oxobutyl)-2,3-dihydrophenothiazine-1-carboxylate
SMILESCCOC(=O)C1(CCC(C)=O)CCC(C)=C2Sc3ccccc3N=C21
InChIInChI=1S/C20H23NO3S/c1-4-24-19(23)20(12-10-14(3)22)11-9-13(2)17-18(20)21-15-7-5-6-8-16(15)25-17/h5-8H,4,9-12H2,1-3H3
InChIKeyITJCLDFGAXNMMA-UHFFFAOYSA-N
MW357.48 g/mol
LogP4.85
Rot. Bonds5

About ethyl 4-methyl-1-(3-oxobutyl)-2,3-dihydrophenothiazine-1-carboxylate

ethyl 4-methyl-1-(3-oxobutyl)-2,3-dihydrophenothiazine-1-carboxylate (PubChem CID 11002833) has the molecular formula C20H23NO3S and a molecular weight of 357.48 g/mol. Its IUPAC name is ethyl 4-methyl-1-(3-oxobutyl)-2,3-dihydrophenothiazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-1-(3-oxobutyl)-2,3-dihydrophenothiazine-1-carboxylate
PubChem CID11002833
Molecular FormulaC20H23NO3S
Molecular Weight357.48 g/mol
Exact Mass357.14
IUPAC Nameethyl 4-methyl-1-(3-oxobutyl)-2,3-dihydrophenothiazine-1-carboxylate
SMILESCCOC(=O)C1(CCC(C)=O)CCC(C)=C2Sc3ccccc3N=C21
InChIInChI=1S/C20H23NO3S/c1-4-24-19(23)20(12-10-14(3)22)11-9-13(2)17-18(20)21-15-7-5-6-8-16(15)25-17/h5-8H,4,9-12H2,1-3H3
InChIKeyITJCLDFGAXNMMA-UHFFFAOYSA-N
XLogP4.85
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-1-(3-oxobutyl)-2,3-dihydrophenothiazine-1-carboxylate?
The IUPAC name of ethyl 4-methyl-1-(3-oxobutyl)-2,3-dihydrophenothiazine-1-carboxylate (CID 11002833) is ethyl 4-methyl-1-(3-oxobutyl)-2,3-dihydrophenothiazine-1-carboxylate.
What is the SMILES notation for ethyl 4-methyl-1-(3-oxobutyl)-2,3-dihydrophenothiazine-1-carboxylate?
The canonical SMILES for ethyl 4-methyl-1-(3-oxobutyl)-2,3-dihydrophenothiazine-1-carboxylate is CCOC(=O)C1(CCC(C)=O)CCC(C)=C2Sc3ccccc3N=C21.
What is the InChIKey of ethyl 4-methyl-1-(3-oxobutyl)-2,3-dihydrophenothiazine-1-carboxylate?
The InChIKey is ITJCLDFGAXNMMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO3S/c1-4-24-19(23)20(12-10-14(3)22)11-9-13(2)17-18(20)21-15-7-5-6-8-16(15)25-17/h5-8H,4,9-12H2,1-3H3.
What are the key properties of ethyl 4-methyl-1-(3-oxobutyl)-2,3-dihydrophenothiazine-1-carboxylate?
ethyl 4-methyl-1-(3-oxobutyl)-2,3-dihydrophenothiazine-1-carboxylate has a molecular weight of 357.48 g/mol, XLogP of 4.85, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-1-(3-oxobutyl)-2,3-dihydrophenothiazine-1-carboxylate is sourced from PubChem (CID 11002833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).