(2-oxo-2-phenothiazin-10-ylethyl) naphthalene-1-carboxylate

C25H17NO3S — CID 3438977

IUPAC(2-oxo-2-phenothiazin-10-ylethyl) naphthalene-1-carboxylate
SMILESO=C(OCC(=O)N1c2ccccc2Sc2ccccc21)c1cccc2ccccc12
InChIInChI=1S/C25H17NO3S/c27-24(16-29-25(28)19-11-7-9-17-8-1-2-10-18(17)19)26-20-12-3-5-14-22(20)30-23-15-6-4-13-21(23)26/h1-15H,16H2
InChIKeyQPYRMTXPNQGPKI-UHFFFAOYSA-N
MW411.48 g/mol
LogP5.83
Rot. Bonds3

About (2-oxo-2-phenothiazin-10-ylethyl) naphthalene-1-carboxylate

(2-oxo-2-phenothiazin-10-ylethyl) naphthalene-1-carboxylate (PubChem CID 3438977) has the molecular formula C25H17NO3S and a molecular weight of 411.48 g/mol. Its IUPAC name is (2-oxo-2-phenothiazin-10-ylethyl) naphthalene-1-carboxylate.

Molecular Properties

Compound Name(2-oxo-2-phenothiazin-10-ylethyl) naphthalene-1-carboxylate
PubChem CID3438977
Molecular FormulaC25H17NO3S
Molecular Weight411.48 g/mol
Exact Mass411.09
IUPAC Name(2-oxo-2-phenothiazin-10-ylethyl) naphthalene-1-carboxylate
SMILESO=C(OCC(=O)N1c2ccccc2Sc2ccccc21)c1cccc2ccccc12
InChIInChI=1S/C25H17NO3S/c27-24(16-29-25(28)19-11-7-9-17-8-1-2-10-18(17)19)26-20-12-3-5-14-22(20)30-23-15-6-4-13-21(23)26/h1-15H,16H2
InChIKeyQPYRMTXPNQGPKI-UHFFFAOYSA-N
XLogP5.83
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.48
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2-oxo-2-phenothiazin-10-ylethyl) 3-hydroxynaphthalene-2-carboxylate
CID 2351221
(2-oxo-2-phenothiazin-10-ylethyl) 2-methoxybenzoate
CID 2586236
(2-oxo-2-phenothiazin-10-ylethyl) 2-ethoxybenzoate
CID 8607701
(2-oxo-2-phenothiazin-10-ylethyl) 2-(4-chlorobenzoyl)benzoate
CID 23905777
(2-oxo-2-phenothiazin-10-ylethyl) 2-chloro-4-fluorobenzoate
CID 16529461
(2-oxo-2-phenothiazin-10-ylethyl) 2-thiophen-2-ylquinoline-4-carboxylate
CID 3975599
(2-oxo-2-phenothiazin-10-ylethyl) 4-bromobenzoate
CID 4211573
(2-oxo-2-phenothiazin-10-ylethyl) butanoate
CID 2629114
(2-oxo-2-phenothiazin-10-ylethyl) 4-(4-methylphenyl)benzoate
CID 23765646
(2-oxo-2-phenothiazin-10-ylethyl) 3-methoxybenzoate
CID 8009407
(2-oxo-2-phenothiazin-10-ylethyl) 2-(thiophen-2-ylsulfonylamino)benzoate
CID 2385509
(2-oxo-2-phenothiazin-10-ylethyl) 2-(2,6-dichlorophenyl)acetate
CID 3608464

Frequently Asked Questions

What is the IUPAC name of (2-oxo-2-phenothiazin-10-ylethyl) naphthalene-1-carboxylate?
The IUPAC name of (2-oxo-2-phenothiazin-10-ylethyl) naphthalene-1-carboxylate (CID 3438977) is (2-oxo-2-phenothiazin-10-ylethyl) naphthalene-1-carboxylate.
What is the SMILES notation for (2-oxo-2-phenothiazin-10-ylethyl) naphthalene-1-carboxylate?
The canonical SMILES for (2-oxo-2-phenothiazin-10-ylethyl) naphthalene-1-carboxylate is O=C(OCC(=O)N1c2ccccc2Sc2ccccc21)c1cccc2ccccc12.
What is the InChIKey of (2-oxo-2-phenothiazin-10-ylethyl) naphthalene-1-carboxylate?
The InChIKey is QPYRMTXPNQGPKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17NO3S/c27-24(16-29-25(28)19-11-7-9-17-8-1-2-10-18(17)19)26-20-12-3-5-14-22(20)30-23-15-6-4-13-21(23)26/h1-15H,16H2.
What are the key properties of (2-oxo-2-phenothiazin-10-ylethyl) naphthalene-1-carboxylate?
(2-oxo-2-phenothiazin-10-ylethyl) naphthalene-1-carboxylate has a molecular weight of 411.48 g/mol, XLogP of 5.83, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-2-phenothiazin-10-ylethyl) naphthalene-1-carboxylate is sourced from PubChem (CID 3438977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).