[2-[ethyl(naphthalen-1-yl)amino]-2-oxoethyl] 2-[2-[ethyl(naphthalen-1-yl)amino]-2-oxoethyl]sulfanylpyridine-3-carboxylate

C34H31N3O4S — CID 4615912

IUPAC[2-[ethyl(naphthalen-1-yl)amino]-2-oxoethyl] 2-[2-[ethyl(naphthalen-1-yl)amino]-2-oxoethyl]sulfanylpyridine-3-carboxylate
SMILESCCN(C(=O)COC(=O)c1cccnc1SCC(=O)N(CC)c1cccc2ccccc12)c1cccc2ccccc12
InChIInChI=1S/C34H31N3O4S/c1-3-36(29-19-9-14-24-12-5-7-16-26(24)29)31(38)22-41-34(40)28-18-11-21-35-33(28)42-23-32(39)37(4-2)30-20-10-15-25-13-6-8-17-27(25)30/h5-21H,3-4,22-23H2,1-2H3
InChIKeyKNNZMBFZUREWRS-UHFFFAOYSA-N
MW577.71 g/mol
LogP6.74
Rot. Bonds10

About [2-[ethyl(naphthalen-1-yl)amino]-2-oxoethyl] 2-[2-[ethyl(naphthalen-1-yl)amino]-2-oxoethyl]sulfanylpyridine-3-carboxylate

[2-[ethyl(naphthalen-1-yl)amino]-2-oxoethyl] 2-[2-[ethyl(naphthalen-1-yl)amino]-2-oxoethyl]sulfanylpyridine-3-carboxylate (PubChem CID 4615912) has the molecular formula C34H31N3O4S and a molecular weight of 577.71 g/mol. Its IUPAC name is [2-[ethyl(naphthalen-1-yl)amino]-2-oxoethyl] 2-[2-[ethyl(naphthalen-1-yl)amino]-2-oxoethyl]sulfanylpyridine-3-carboxylate.

Molecular Properties

Compound Name[2-[ethyl(naphthalen-1-yl)amino]-2-oxoethyl] 2-[2-[ethyl(naphthalen-1-yl)amino]-2-oxoethyl]sulfanylpyridine-3-carboxylate
PubChem CID4615912
Molecular FormulaC34H31N3O4S
Molecular Weight577.71 g/mol
Exact Mass577.20
IUPAC Name[2-[ethyl(naphthalen-1-yl)amino]-2-oxoethyl] 2-[2-[ethyl(naphthalen-1-yl)amino]-2-oxoethyl]sulfanylpyridine-3-carboxylate
SMILESCCN(C(=O)COC(=O)c1cccnc1SCC(=O)N(CC)c1cccc2ccccc12)c1cccc2ccccc12
InChIInChI=1S/C34H31N3O4S/c1-3-36(29-19-9-14-24-12-5-7-16-26(24)29)31(38)22-41-34(40)28-18-11-21-35-33(28)42-23-32(39)37(4-2)30-20-10-15-25-13-6-8-17-27(25)30/h5-21H,3-4,22-23H2,1-2H3
InChIKeyKNNZMBFZUREWRS-UHFFFAOYSA-N
XLogP6.74
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.71
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[ethyl(naphthalen-1-yl)amino]-2-oxoethyl] 2-fluorobenzoate
CID 2512971
[2-[ethyl(naphthalen-1-yl)amino]-2-oxoethyl] 4-hydroxybenzoate
CID 2405012
[2-[ethyl(naphthalen-1-yl)amino]-2-oxoethyl] 2-(benzimidazol-1-yl)acetate
CID 2476273
ethyl 2-[2-[ethyl(naphthalen-1-yl)amino]-2-oxoethyl]sulfanylacetate
CID 78760483
[2-[ethyl(naphthalen-1-yl)amino]-2-oxoethyl] 2-(4-bromophenyl)quinoline-4-carboxylate
CID 2383760
[2-[ethyl(naphthalen-1-yl)amino]-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 16519656
2-(2-ethoxyphenoxy)-N-ethyl-N-naphthalen-1-ylacetamide
CID 112779417
N-ethyl-N-naphthalen-1-yl-2-[(2-nitro-3-pyridinyl)oxy]acetamide
CID 29312739
ethyl 2-[2-[N-(furan-2-ylmethyl)anilino]-2-oxoethyl]sulfanylpyridine-3-carboxylate
CID 78889031
2-(2-chlorophenyl)sulfanyl-N-ethyl-N-naphthalen-1-ylacetamide
CID 2337968
[2-[ethyl(naphthalen-1-yl)amino]-2-oxoethyl] 3-(4-methoxyphenoxy)propanoate
CID 29142245
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 8764903

Frequently Asked Questions

What is the IUPAC name of [2-[ethyl(naphthalen-1-yl)amino]-2-oxoethyl] 2-[2-[ethyl(naphthalen-1-yl)amino]-2-oxoethyl]sulfanylpyridine-3-carboxylate?
The IUPAC name of [2-[ethyl(naphthalen-1-yl)amino]-2-oxoethyl] 2-[2-[ethyl(naphthalen-1-yl)amino]-2-oxoethyl]sulfanylpyridine-3-carboxylate (CID 4615912) is [2-[ethyl(naphthalen-1-yl)amino]-2-oxoethyl] 2-[2-[ethyl(naphthalen-1-yl)amino]-2-oxoethyl]sulfanylpyridine-3-carboxylate.
What is the SMILES notation for [2-[ethyl(naphthalen-1-yl)amino]-2-oxoethyl] 2-[2-[ethyl(naphthalen-1-yl)amino]-2-oxoethyl]sulfanylpyridine-3-carboxylate?
The canonical SMILES for [2-[ethyl(naphthalen-1-yl)amino]-2-oxoethyl] 2-[2-[ethyl(naphthalen-1-yl)amino]-2-oxoethyl]sulfanylpyridine-3-carboxylate is CCN(C(=O)COC(=O)c1cccnc1SCC(=O)N(CC)c1cccc2ccccc12)c1cccc2ccccc12.
What is the InChIKey of [2-[ethyl(naphthalen-1-yl)amino]-2-oxoethyl] 2-[2-[ethyl(naphthalen-1-yl)amino]-2-oxoethyl]sulfanylpyridine-3-carboxylate?
The InChIKey is KNNZMBFZUREWRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31N3O4S/c1-3-36(29-19-9-14-24-12-5-7-16-26(24)29)31(38)22-41-34(40)28-18-11-21-35-33(28)42-23-32(39)37(4-2)30-20-10-15-25-13-6-8-17-27(25)30/h5-21H,3-4,22-23H2,1-2H3.
What are the key properties of [2-[ethyl(naphthalen-1-yl)amino]-2-oxoethyl] 2-[2-[ethyl(naphthalen-1-yl)amino]-2-oxoethyl]sulfanylpyridine-3-carboxylate?
[2-[ethyl(naphthalen-1-yl)amino]-2-oxoethyl] 2-[2-[ethyl(naphthalen-1-yl)amino]-2-oxoethyl]sulfanylpyridine-3-carboxylate has a molecular weight of 577.71 g/mol, XLogP of 6.74, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[ethyl(naphthalen-1-yl)amino]-2-oxoethyl] 2-[2-[ethyl(naphthalen-1-yl)amino]-2-oxoethyl]sulfanylpyridine-3-carboxylate is sourced from PubChem (CID 4615912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).