(2-oxo-2-phenothiazin-10-ylethyl) 3,6-dichloro-1-benzothiophene-2-carboxylate

C23H13Cl2NO3S2 — CID 3515601

IUPAC(2-oxo-2-phenothiazin-10-ylethyl) 3,6-dichloro-1-benzothiophene-2-carboxylate
SMILESO=C(OCC(=O)N1c2ccccc2Sc2ccccc21)c1sc2cc(Cl)ccc2c1Cl
InChIInChI=1S/C23H13Cl2NO3S2/c24-13-9-10-14-19(11-13)31-22(21(14)25)23(28)29-12-20(27)26-15-5-1-3-7-17(15)30-18-8-4-2-6-16(18)26/h1-11H,12H2
InChIKeyWOXUXJULCPZPJC-UHFFFAOYSA-N
MW486.40 g/mol
LogP7.19
Rot. Bonds3

About (2-oxo-2-phenothiazin-10-ylethyl) 3,6-dichloro-1-benzothiophene-2-carboxylate

(2-oxo-2-phenothiazin-10-ylethyl) 3,6-dichloro-1-benzothiophene-2-carboxylate (PubChem CID 3515601) has the molecular formula C23H13Cl2NO3S2 and a molecular weight of 486.40 g/mol. Its IUPAC name is (2-oxo-2-phenothiazin-10-ylethyl) 3,6-dichloro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name(2-oxo-2-phenothiazin-10-ylethyl) 3,6-dichloro-1-benzothiophene-2-carboxylate
PubChem CID3515601
Molecular FormulaC23H13Cl2NO3S2
Molecular Weight486.40 g/mol
Exact Mass484.97
IUPAC Name(2-oxo-2-phenothiazin-10-ylethyl) 3,6-dichloro-1-benzothiophene-2-carboxylate
SMILESO=C(OCC(=O)N1c2ccccc2Sc2ccccc21)c1sc2cc(Cl)ccc2c1Cl
InChIInChI=1S/C23H13Cl2NO3S2/c24-13-9-10-14-19(11-13)31-22(21(14)25)23(28)29-12-20(27)26-15-5-1-3-7-17(15)30-18-8-4-2-6-16(18)26/h1-11H,12H2
InChIKeyWOXUXJULCPZPJC-UHFFFAOYSA-N
XLogP7.19
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.40
LogP ≤ 57.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2-oxo-2-phenothiazin-10-ylethyl) 3,6-dichloro-1-benzothiophene-2-carboxylate with MolForge

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Related Compounds

[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate
CID 2568600
[2-(ethylamino)-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate
CID 3962744
[2-(2-bromoanilino)-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate
CID 5008110
[2-(1-benzofuran-2-yl)-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate
CID 23938359
(2-amino-2-oxoethyl) 3-chloro-1-benzothiophene-2-carboxylate
CID 2357135
(2-oxo-2-phenothiazin-10-ylethyl) 2-(4-chlorobenzoyl)benzoate
CID 23905777
[2-(2,5-dimethylphenyl)-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate
CID 3975527
[2-(4-bromoanilino)-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate
CID 3635344
(2-oxo-2-phenothiazin-10-ylethyl) naphthalene-1-carboxylate
CID 3438977
(2-oxo-2-phenothiazin-10-ylethyl) 2-chloro-4-fluorobenzoate
CID 16529461
(2-oxo-2-phenothiazin-10-ylethyl) 3-methoxybenzoate
CID 8009407
(2-oxo-2-pyrrolidin-1-ylethyl) 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
CID 2569247

Frequently Asked Questions

What is the IUPAC name of (2-oxo-2-phenothiazin-10-ylethyl) 3,6-dichloro-1-benzothiophene-2-carboxylate?
The IUPAC name of (2-oxo-2-phenothiazin-10-ylethyl) 3,6-dichloro-1-benzothiophene-2-carboxylate (CID 3515601) is (2-oxo-2-phenothiazin-10-ylethyl) 3,6-dichloro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for (2-oxo-2-phenothiazin-10-ylethyl) 3,6-dichloro-1-benzothiophene-2-carboxylate?
The canonical SMILES for (2-oxo-2-phenothiazin-10-ylethyl) 3,6-dichloro-1-benzothiophene-2-carboxylate is O=C(OCC(=O)N1c2ccccc2Sc2ccccc21)c1sc2cc(Cl)ccc2c1Cl.
What is the InChIKey of (2-oxo-2-phenothiazin-10-ylethyl) 3,6-dichloro-1-benzothiophene-2-carboxylate?
The InChIKey is WOXUXJULCPZPJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13Cl2NO3S2/c24-13-9-10-14-19(11-13)31-22(21(14)25)23(28)29-12-20(27)26-15-5-1-3-7-17(15)30-18-8-4-2-6-16(18)26/h1-11H,12H2.
What are the key properties of (2-oxo-2-phenothiazin-10-ylethyl) 3,6-dichloro-1-benzothiophene-2-carboxylate?
(2-oxo-2-phenothiazin-10-ylethyl) 3,6-dichloro-1-benzothiophene-2-carboxylate has a molecular weight of 486.40 g/mol, XLogP of 7.19, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-2-phenothiazin-10-ylethyl) 3,6-dichloro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 3515601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).