[1-(4-cyanophenyl)-2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 2-[(3-ethyl-2-pyridinyl)sulfanyl]acetate

C27H27N3O4S — CID 142837346

IUPAC[1-(4-cyanophenyl)-2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 2-[(3-ethyl-2-pyridinyl)sulfanyl]acetate
SMILESCCc1cccnc1SCC(=O)OC(C(=O)NCCc1ccc(OC)cc1)c1ccc(C#N)cc1
InChIInChI=1S/C27H27N3O4S/c1-3-21-5-4-15-30-27(21)35-18-24(31)34-25(22-10-6-20(17-28)7-11-22)26(32)29-16-14-19-8-12-23(33-2)13-9-19/h4-13,15,25H,3,14,16,18H2,1-2H3,(H,29,32)
InChIKeyAYBNUKBCUDNCHO-UHFFFAOYSA-N
MW489.60 g/mol
LogP4.26
Rot. Bonds11

About [1-(4-cyanophenyl)-2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 2-[(3-ethyl-2-pyridinyl)sulfanyl]acetate

[1-(4-cyanophenyl)-2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 2-[(3-ethyl-2-pyridinyl)sulfanyl]acetate (PubChem CID 142837346) has the molecular formula C27H27N3O4S and a molecular weight of 489.60 g/mol. Its IUPAC name is [1-(4-cyanophenyl)-2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 2-[(3-ethyl-2-pyridinyl)sulfanyl]acetate.

Molecular Properties

Compound Name[1-(4-cyanophenyl)-2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 2-[(3-ethyl-2-pyridinyl)sulfanyl]acetate
PubChem CID142837346
Molecular FormulaC27H27N3O4S
Molecular Weight489.60 g/mol
Exact Mass489.17
IUPAC Name[1-(4-cyanophenyl)-2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 2-[(3-ethyl-2-pyridinyl)sulfanyl]acetate
SMILESCCc1cccnc1SCC(=O)OC(C(=O)NCCc1ccc(OC)cc1)c1ccc(C#N)cc1
InChIInChI=1S/C27H27N3O4S/c1-3-21-5-4-15-30-27(21)35-18-24(31)34-25(22-10-6-20(17-28)7-11-22)26(32)29-16-14-19-8-12-23(33-2)13-9-19/h4-13,15,25H,3,14,16,18H2,1-2H3,(H,29,32)
InChIKeyAYBNUKBCUDNCHO-UHFFFAOYSA-N
XLogP4.26
TPSA101.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.60
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [1-(4-cyanophenyl)-2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 2-[(3-ethyl-2-pyridinyl)sulfanyl]acetate with MolForge

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Related Compounds

2-[(3-chloro-2-pyridinyl)sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 46693684
2-[(3-cyano-2-pyridinyl)sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 53365769
2-[(4-cyanophenyl)methylsulfanyl]-N-[3-(4-methoxyphenyl)propyl]acetamide
CID 55919381
N-[2-(4-methoxyphenyl)ethyl]-2-pyridin-2-ylsulfanylpropanamide
CID 51234182
N-[2-(4-methoxyphenyl)ethyl]pyridine-2-carboxamide
CID 2516124
[1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl] 3-cyanobenzoate
CID 55420830
methyl 2-[4-[2-[(4-cyanobenzoyl)amino]ethyl]phenoxy]acetate
CID 10315069
[(1R)-1-(4-methoxyphenyl)-2-oxo-2-(2-phenylethylamino)ethyl] thiophene-2-carboxylate
CID 7404259
(2S)-N-[2-(4-methoxyphenyl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 34950233
3-amino-N-[2-(4-methoxyphenyl)ethyl]pyridine-2-carboxamide
CID 104740841
1-(3-ethyl-2-pyridinyl)-3-(4-methoxyphenyl)-N-methylpropan-1-amine
CID 82732475
N-[2-(4-methoxyphenyl)ethyl]-2-(quinolin-4-ylmethylsulfanyl)pyridine-3-carboxamide
CID 11846729

Frequently Asked Questions

What is the IUPAC name of [1-(4-cyanophenyl)-2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 2-[(3-ethyl-2-pyridinyl)sulfanyl]acetate?
The IUPAC name of [1-(4-cyanophenyl)-2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 2-[(3-ethyl-2-pyridinyl)sulfanyl]acetate (CID 142837346) is [1-(4-cyanophenyl)-2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 2-[(3-ethyl-2-pyridinyl)sulfanyl]acetate.
What is the SMILES notation for [1-(4-cyanophenyl)-2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 2-[(3-ethyl-2-pyridinyl)sulfanyl]acetate?
The canonical SMILES for [1-(4-cyanophenyl)-2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 2-[(3-ethyl-2-pyridinyl)sulfanyl]acetate is CCc1cccnc1SCC(=O)OC(C(=O)NCCc1ccc(OC)cc1)c1ccc(C#N)cc1.
What is the InChIKey of [1-(4-cyanophenyl)-2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 2-[(3-ethyl-2-pyridinyl)sulfanyl]acetate?
The InChIKey is AYBNUKBCUDNCHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O4S/c1-3-21-5-4-15-30-27(21)35-18-24(31)34-25(22-10-6-20(17-28)7-11-22)26(32)29-16-14-19-8-12-23(33-2)13-9-19/h4-13,15,25H,3,14,16,18H2,1-2H3,(H,29,32).
What are the key properties of [1-(4-cyanophenyl)-2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 2-[(3-ethyl-2-pyridinyl)sulfanyl]acetate?
[1-(4-cyanophenyl)-2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 2-[(3-ethyl-2-pyridinyl)sulfanyl]acetate has a molecular weight of 489.60 g/mol, XLogP of 4.26, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-cyanophenyl)-2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 2-[(3-ethyl-2-pyridinyl)sulfanyl]acetate is sourced from PubChem (CID 142837346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).