[(2R)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 2-naphthalen-2-ylsulfanylacetate

C24H22N2O3S — CID 8642439

IUPAC[(2R)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 2-naphthalen-2-ylsulfanylacetate
SMILESC[C@@H](OC(=O)CSc1ccc2ccccc2c1)C(=O)N(CCC#N)c1ccccc1
InChIInChI=1S/C24H22N2O3S/c1-18(24(28)26(15-7-14-25)21-10-3-2-4-11-21)29-23(27)17-30-22-13-12-19-8-5-6-9-20(19)16-22/h2-6,8-13,16,18H,7,15,17H2,1H3/t18-/m1/s1
InChIKeyDFDOPBICGABBIL-GOSISDBHSA-N
MW418.52 g/mol
LogP4.81
Rot. Bonds8

About [(2R)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 2-naphthalen-2-ylsulfanylacetate

[(2R)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 2-naphthalen-2-ylsulfanylacetate (PubChem CID 8642439) has the molecular formula C24H22N2O3S and a molecular weight of 418.52 g/mol. Its IUPAC name is [(2R)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 2-naphthalen-2-ylsulfanylacetate.

Molecular Properties

Compound Name[(2R)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 2-naphthalen-2-ylsulfanylacetate
PubChem CID8642439
Molecular FormulaC24H22N2O3S
Molecular Weight418.52 g/mol
Exact Mass418.14
IUPAC Name[(2R)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 2-naphthalen-2-ylsulfanylacetate
SMILESC[C@@H](OC(=O)CSc1ccc2ccccc2c1)C(=O)N(CCC#N)c1ccccc1
InChIInChI=1S/C24H22N2O3S/c1-18(24(28)26(15-7-14-25)21-10-3-2-4-11-21)29-23(27)17-30-22-13-12-19-8-5-6-9-20(19)16-22/h2-6,8-13,16,18H,7,15,17H2,1H3/t18-/m1/s1
InChIKeyDFDOPBICGABBIL-GOSISDBHSA-N
XLogP4.81
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(2R)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 2-naphthalen-2-ylsulfanylacetate with MolForge

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Related Compounds

[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 2-naphthalen-2-ylsulfanylacetate
CID 2541898
[(2S)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 3-methoxynaphthalene-2-carboxylate
CID 8663665
[1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 3-indol-1-ylpropanoate
CID 55562675
[(2R)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 2,2,2-trifluoroacetate
CID 99799797
[(2R)-1-(N-ethylanilino)-1-oxopropan-2-yl] 2-(4-nitrophenyl)sulfanylacetate
CID 7132181
[1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 2-[(E)-(4-methoxyphenyl)methylideneamino]oxyacetate
CID 42975643
[1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 4-(2-methoxy-5-methylphenyl)-4-oxobutanoate
CID 42974161
[1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 2-(1,1-dioxothiolan-3-yl)acetate
CID 43050993
[1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 42973857
[1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 1H-indazole-6-carboxylate
CID 55528324
[(2S)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 2-methylquinoline-4-carboxylate
CID 7648417
[1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 2-bromo-5-methoxybenzoate
CID 46795139

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 2-naphthalen-2-ylsulfanylacetate?
The IUPAC name of [(2R)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 2-naphthalen-2-ylsulfanylacetate (CID 8642439) is [(2R)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 2-naphthalen-2-ylsulfanylacetate.
What is the SMILES notation for [(2R)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 2-naphthalen-2-ylsulfanylacetate?
The canonical SMILES for [(2R)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 2-naphthalen-2-ylsulfanylacetate is C[C@@H](OC(=O)CSc1ccc2ccccc2c1)C(=O)N(CCC#N)c1ccccc1.
What is the InChIKey of [(2R)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 2-naphthalen-2-ylsulfanylacetate?
The InChIKey is DFDOPBICGABBIL-GOSISDBHSA-N. The full InChI is InChI=1S/C24H22N2O3S/c1-18(24(28)26(15-7-14-25)21-10-3-2-4-11-21)29-23(27)17-30-22-13-12-19-8-5-6-9-20(19)16-22/h2-6,8-13,16,18H,7,15,17H2,1H3/t18-/m1/s1.
What are the key properties of [(2R)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 2-naphthalen-2-ylsulfanylacetate?
[(2R)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 2-naphthalen-2-ylsulfanylacetate has a molecular weight of 418.52 g/mol, XLogP of 4.81, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 2-naphthalen-2-ylsulfanylacetate is sourced from PubChem (CID 8642439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).