3-ethyl-1-[5-(3-ethyl-2-oxo-5-sulfanylidenepyrrolidin-1-yl)naphthalen-1-yl]-5-sulfanylidenepyrrolidin-2-one

C22H22N2O2S2 — CID 154235039

IUPAC3-ethyl-1-[5-(3-ethyl-2-oxo-5-sulfanylidenepyrrolidin-1-yl)naphthalen-1-yl]-5-sulfanylidenepyrrolidin-2-one
SMILESCCC1CC(=S)N(c2cccc3c(N4C(=O)C(CC)CC4=S)cccc23)C1=O
InChIInChI=1S/C22H22N2O2S2/c1-3-13-11-19(27)23(21(13)25)17-9-5-8-16-15(17)7-6-10-18(16)24-20(28)12-14(4-2)22(24)26/h5-10,13-14H,3-4,11-12H2,1-2H3
InChIKeyNXENFZMWAUAMAF-UHFFFAOYSA-N
MW410.56 g/mol
LogP5.02
Rot. Bonds4

About 3-ethyl-1-[5-(3-ethyl-2-oxo-5-sulfanylidenepyrrolidin-1-yl)naphthalen-1-yl]-5-sulfanylidenepyrrolidin-2-one

3-ethyl-1-[5-(3-ethyl-2-oxo-5-sulfanylidenepyrrolidin-1-yl)naphthalen-1-yl]-5-sulfanylidenepyrrolidin-2-one (PubChem CID 154235039) has the molecular formula C22H22N2O2S2 and a molecular weight of 410.56 g/mol. Its IUPAC name is 3-ethyl-1-[5-(3-ethyl-2-oxo-5-sulfanylidenepyrrolidin-1-yl)naphthalen-1-yl]-5-sulfanylidenepyrrolidin-2-one.

Molecular Properties

Compound Name3-ethyl-1-[5-(3-ethyl-2-oxo-5-sulfanylidenepyrrolidin-1-yl)naphthalen-1-yl]-5-sulfanylidenepyrrolidin-2-one
PubChem CID154235039
Molecular FormulaC22H22N2O2S2
Molecular Weight410.56 g/mol
Exact Mass410.11
IUPAC Name3-ethyl-1-[5-(3-ethyl-2-oxo-5-sulfanylidenepyrrolidin-1-yl)naphthalen-1-yl]-5-sulfanylidenepyrrolidin-2-one
SMILESCCC1CC(=S)N(c2cccc3c(N4C(=O)C(CC)CC4=S)cccc23)C1=O
InChIInChI=1S/C22H22N2O2S2/c1-3-13-11-19(27)23(21(13)25)17-9-5-8-16-15(17)7-6-10-18(16)24-20(28)12-14(4-2)22(24)26/h5-10,13-14H,3-4,11-12H2,1-2H3
InChIKeyNXENFZMWAUAMAF-UHFFFAOYSA-N
XLogP5.02
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.56
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-[5-(3-ethyl-2-oxo-5-sulfanylidenepyrrolidin-1-yl)naphthalen-1-yl]-5-sulfanylidenepyrrolidin-2-one?
The IUPAC name of 3-ethyl-1-[5-(3-ethyl-2-oxo-5-sulfanylidenepyrrolidin-1-yl)naphthalen-1-yl]-5-sulfanylidenepyrrolidin-2-one (CID 154235039) is 3-ethyl-1-[5-(3-ethyl-2-oxo-5-sulfanylidenepyrrolidin-1-yl)naphthalen-1-yl]-5-sulfanylidenepyrrolidin-2-one.
What is the SMILES notation for 3-ethyl-1-[5-(3-ethyl-2-oxo-5-sulfanylidenepyrrolidin-1-yl)naphthalen-1-yl]-5-sulfanylidenepyrrolidin-2-one?
The canonical SMILES for 3-ethyl-1-[5-(3-ethyl-2-oxo-5-sulfanylidenepyrrolidin-1-yl)naphthalen-1-yl]-5-sulfanylidenepyrrolidin-2-one is CCC1CC(=S)N(c2cccc3c(N4C(=O)C(CC)CC4=S)cccc23)C1=O.
What is the InChIKey of 3-ethyl-1-[5-(3-ethyl-2-oxo-5-sulfanylidenepyrrolidin-1-yl)naphthalen-1-yl]-5-sulfanylidenepyrrolidin-2-one?
The InChIKey is NXENFZMWAUAMAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O2S2/c1-3-13-11-19(27)23(21(13)25)17-9-5-8-16-15(17)7-6-10-18(16)24-20(28)12-14(4-2)22(24)26/h5-10,13-14H,3-4,11-12H2,1-2H3.
What are the key properties of 3-ethyl-1-[5-(3-ethyl-2-oxo-5-sulfanylidenepyrrolidin-1-yl)naphthalen-1-yl]-5-sulfanylidenepyrrolidin-2-one?
3-ethyl-1-[5-(3-ethyl-2-oxo-5-sulfanylidenepyrrolidin-1-yl)naphthalen-1-yl]-5-sulfanylidenepyrrolidin-2-one has a molecular weight of 410.56 g/mol, XLogP of 5.02, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-[5-(3-ethyl-2-oxo-5-sulfanylidenepyrrolidin-1-yl)naphthalen-1-yl]-5-sulfanylidenepyrrolidin-2-one is sourced from PubChem (CID 154235039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).