[2-(dibenzylamino)-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate

C28H24N2O3S — CID 4843523

IUPAC[2-(dibenzylamino)-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate
SMILESO=C(OCC(=O)N(Cc1ccccc1)Cc1ccccc1)c1cccnc1Sc1ccccc1
InChIInChI=1S/C28H24N2O3S/c31-26(30(19-22-11-4-1-5-12-22)20-23-13-6-2-7-14-23)21-33-28(32)25-17-10-18-29-27(25)34-24-15-8-3-9-16-24/h1-18H,19-21H2
InChIKeyQLMOCTDCYFWVAK-UHFFFAOYSA-N
MW468.58 g/mol
LogP5.62
Rot. Bonds9

About [2-(dibenzylamino)-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate

[2-(dibenzylamino)-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate (PubChem CID 4843523) has the molecular formula C28H24N2O3S and a molecular weight of 468.58 g/mol. Its IUPAC name is [2-(dibenzylamino)-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate.

Molecular Properties

Compound Name[2-(dibenzylamino)-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate
PubChem CID4843523
Molecular FormulaC28H24N2O3S
Molecular Weight468.58 g/mol
Exact Mass468.15
IUPAC Name[2-(dibenzylamino)-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate
SMILESO=C(OCC(=O)N(Cc1ccccc1)Cc1ccccc1)c1cccnc1Sc1ccccc1
InChIInChI=1S/C28H24N2O3S/c31-26(30(19-22-11-4-1-5-12-22)20-23-13-6-2-7-14-23)21-33-28(32)25-17-10-18-29-27(25)34-24-15-8-3-9-16-24/h1-18H,19-21H2
InChIKeyQLMOCTDCYFWVAK-UHFFFAOYSA-N
XLogP5.62
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.58
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-oxo-2-(3-phenylpropylamino)ethyl] 2-phenylsulfanylpyridine-3-carboxylate
CID 30432250
(2-oxo-2-piperidin-1-ylethyl) 2-phenylsulfanylpyridine-3-carboxylate
CID 16515105
[2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate
CID 27355516
[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate
CID 2531702
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-phenylsulfanylpyridine-3-carboxylate
CID 16515027
[2-(4-methoxycarbonylpiperidin-1-yl)-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate
CID 30432280
2-(1,3-dioxoisoindol-2-yl)ethyl 2-phenylsulfanylpyridine-3-carboxylate
CID 16515071
[2-oxo-2-(3-oxopiperazin-1-yl)ethyl] 2-phenylsulfanylpyridine-3-carboxylate
CID 56829114
[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate
CID 42979482
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate
CID 18080738
[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate
CID 55400423
[2-(dibenzylamino)-2-oxoethyl] 4-(2-oxo-2-phenylacetyl)benzoate
CID 2531997

Frequently Asked Questions

What is the IUPAC name of [2-(dibenzylamino)-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate?
The IUPAC name of [2-(dibenzylamino)-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate (CID 4843523) is [2-(dibenzylamino)-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate.
What is the SMILES notation for [2-(dibenzylamino)-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate?
The canonical SMILES for [2-(dibenzylamino)-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate is O=C(OCC(=O)N(Cc1ccccc1)Cc1ccccc1)c1cccnc1Sc1ccccc1.
What is the InChIKey of [2-(dibenzylamino)-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate?
The InChIKey is QLMOCTDCYFWVAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N2O3S/c31-26(30(19-22-11-4-1-5-12-22)20-23-13-6-2-7-14-23)21-33-28(32)25-17-10-18-29-27(25)34-24-15-8-3-9-16-24/h1-18H,19-21H2.
What are the key properties of [2-(dibenzylamino)-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate?
[2-(dibenzylamino)-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate has a molecular weight of 468.58 g/mol, XLogP of 5.62, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(dibenzylamino)-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate is sourced from PubChem (CID 4843523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).