(2-oxo-2-phenothiazin-10-ylethyl) 2-thiophen-2-ylquinoline-4-carboxylate

C28H18N2O3S2 — CID 3975599

IUPAC(2-oxo-2-phenothiazin-10-ylethyl) 2-thiophen-2-ylquinoline-4-carboxylate
SMILESO=C(OCC(=O)N1c2ccccc2Sc2ccccc21)c1cc(-c2cccs2)nc2ccccc12
InChIInChI=1S/C28H18N2O3S2/c31-27(30-22-10-3-5-12-25(22)35-26-13-6-4-11-23(26)30)17-33-28(32)19-16-21(24-14-7-15-34-24)29-20-9-2-1-8-18(19)20/h1-16H,17H2
InChIKeyKPZSXZRULYKEMC-UHFFFAOYSA-N
MW494.60 g/mol
LogP6.95
Rot. Bonds4

About (2-oxo-2-phenothiazin-10-ylethyl) 2-thiophen-2-ylquinoline-4-carboxylate

(2-oxo-2-phenothiazin-10-ylethyl) 2-thiophen-2-ylquinoline-4-carboxylate (PubChem CID 3975599) has the molecular formula C28H18N2O3S2 and a molecular weight of 494.60 g/mol. Its IUPAC name is (2-oxo-2-phenothiazin-10-ylethyl) 2-thiophen-2-ylquinoline-4-carboxylate.

Molecular Properties

Compound Name(2-oxo-2-phenothiazin-10-ylethyl) 2-thiophen-2-ylquinoline-4-carboxylate
PubChem CID3975599
Molecular FormulaC28H18N2O3S2
Molecular Weight494.60 g/mol
Exact Mass494.08
IUPAC Name(2-oxo-2-phenothiazin-10-ylethyl) 2-thiophen-2-ylquinoline-4-carboxylate
SMILESO=C(OCC(=O)N1c2ccccc2Sc2ccccc21)c1cc(-c2cccs2)nc2ccccc12
InChIInChI=1S/C28H18N2O3S2/c31-27(30-22-10-3-5-12-25(22)35-26-13-6-4-11-23(26)30)17-33-28(32)19-16-21(24-14-7-15-34-24)29-20-9-2-1-8-18(19)20/h1-16H,17H2
InChIKeyKPZSXZRULYKEMC-UHFFFAOYSA-N
XLogP6.95
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.60
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-thiophen-2-ylquinoline-4-carboxylate
CID 2438459
[2-(4-fluorophenyl)-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate
CID 1218252
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate
CID 2693325
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate
CID 2497293
[2-(3,5-dicarbamoylanilino)-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate
CID 2569369
[2-(4-carbamoylanilino)-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate
CID 2119050
(4-methylsulfanylphenyl)methyl 2-thiophen-2-ylquinoline-4-carboxylate
CID 7807552
[2-(3-methoxypropylamino)-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate
CID 8661698
[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate
CID 7807522
(3-cyano-4-imino-2-oxopentyl) 2-thiophen-2-ylquinoline-4-carboxylate
CID 7649696
[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate
CID 2098293
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 2-thiophen-2-ylquinoline-4-carboxylate
CID 2344895

Frequently Asked Questions

What is the IUPAC name of (2-oxo-2-phenothiazin-10-ylethyl) 2-thiophen-2-ylquinoline-4-carboxylate?
The IUPAC name of (2-oxo-2-phenothiazin-10-ylethyl) 2-thiophen-2-ylquinoline-4-carboxylate (CID 3975599) is (2-oxo-2-phenothiazin-10-ylethyl) 2-thiophen-2-ylquinoline-4-carboxylate.
What is the SMILES notation for (2-oxo-2-phenothiazin-10-ylethyl) 2-thiophen-2-ylquinoline-4-carboxylate?
The canonical SMILES for (2-oxo-2-phenothiazin-10-ylethyl) 2-thiophen-2-ylquinoline-4-carboxylate is O=C(OCC(=O)N1c2ccccc2Sc2ccccc21)c1cc(-c2cccs2)nc2ccccc12.
What is the InChIKey of (2-oxo-2-phenothiazin-10-ylethyl) 2-thiophen-2-ylquinoline-4-carboxylate?
The InChIKey is KPZSXZRULYKEMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18N2O3S2/c31-27(30-22-10-3-5-12-25(22)35-26-13-6-4-11-23(26)30)17-33-28(32)19-16-21(24-14-7-15-34-24)29-20-9-2-1-8-18(19)20/h1-16H,17H2.
What are the key properties of (2-oxo-2-phenothiazin-10-ylethyl) 2-thiophen-2-ylquinoline-4-carboxylate?
(2-oxo-2-phenothiazin-10-ylethyl) 2-thiophen-2-ylquinoline-4-carboxylate has a molecular weight of 494.60 g/mol, XLogP of 6.95, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-2-phenothiazin-10-ylethyl) 2-thiophen-2-ylquinoline-4-carboxylate is sourced from PubChem (CID 3975599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).