3-[2-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyldisulfanyl]ethyl]-1H-quinazoline-2,4-dione

C20H18N4O4S2 — CID 10411093

IUPAC3-[2-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyldisulfanyl]ethyl]-1H-quinazoline-2,4-dione
SMILESO=c1[nH]c2ccccc2c(=O)n1CCSSCCn1c(=O)[nH]c2ccccc2c1=O
InChIInChI=1S/C20H18N4O4S2/c25-17-13-5-1-3-7-15(13)21-19(27)23(17)9-11-29-30-12-10-24-18(26)14-6-2-4-8-16(14)22-20(24)28/h1-8H,9-12H2,(H,21,27)(H,22,28)
InChIKeyWHUVPNUJMDICJI-UHFFFAOYSA-N
MW442.52 g/mol
LogP1.77
Rot. Bonds7

About 3-[2-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyldisulfanyl]ethyl]-1H-quinazoline-2,4-dione

3-[2-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyldisulfanyl]ethyl]-1H-quinazoline-2,4-dione (PubChem CID 10411093) has the molecular formula C20H18N4O4S2 and a molecular weight of 442.52 g/mol. Its IUPAC name is 3-[2-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyldisulfanyl]ethyl]-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name3-[2-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyldisulfanyl]ethyl]-1H-quinazoline-2,4-dione
PubChem CID10411093
Molecular FormulaC20H18N4O4S2
Molecular Weight442.52 g/mol
Exact Mass442.08
IUPAC Name3-[2-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyldisulfanyl]ethyl]-1H-quinazoline-2,4-dione
SMILESO=c1[nH]c2ccccc2c(=O)n1CCSSCCn1c(=O)[nH]c2ccccc2c1=O
InChIInChI=1S/C20H18N4O4S2/c25-17-13-5-1-3-7-15(13)21-19(27)23(17)9-11-29-30-12-10-24-18(26)14-6-2-4-8-16(14)22-20(24)28/h1-8H,9-12H2,(H,21,27)(H,22,28)
InChIKeyWHUVPNUJMDICJI-UHFFFAOYSA-N
XLogP1.77
TPSA109.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[2-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyldisulfanyl]ethyl]-1H-quinazoline-2,4-dione with MolForge

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Related Compounds

3-(2-methylsulfanylethyl)-1H-quinazoline-2,4-dione
CID 15165577
3-(2-phenylsulfanylethyl)-1H-quinazoline-2,4-dione
CID 678582
3-(3-chlorobutyl)-1H-quinazoline-2,4-dione
CID 118691448
3-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]-1H-quinazoline-2,4-dione
CID 3030727
3-[2-(3-azabicyclo[3.2.0]heptan-3-yl)ethyl]-1H-quinazoline-2,4-dione
CID 19001789
acetic acid;3-pentyl-1H-quinazoline-2,4-dione
CID 67872693
2-amino-4-(2,4-dioxo-1H-quinazolin-3-yl)butanamide
CID 142647674
3-[2-(2,4-dichlorophenyl)ethyl]-1H-quinazoline-2,4-dione
CID 90735232
3-(phenylmethoxymethyl)-1H-quinazoline-2,4-dione
CID 139951410
3-(2,2,3-trimethylbutyl)-1H-quinazoline-2,4-dione
CID 69471578
3-[2-[(2-chlorophenyl)methoxy]ethyl]-1H-quinazoline-2,4-dione
CID 605382
3-(2-ethyl-2-hydroxybutyl)-1H-quinazoline-2,4-dione
CID 47475418

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyldisulfanyl]ethyl]-1H-quinazoline-2,4-dione?
The IUPAC name of 3-[2-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyldisulfanyl]ethyl]-1H-quinazoline-2,4-dione (CID 10411093) is 3-[2-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyldisulfanyl]ethyl]-1H-quinazoline-2,4-dione.
What is the SMILES notation for 3-[2-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyldisulfanyl]ethyl]-1H-quinazoline-2,4-dione?
The canonical SMILES for 3-[2-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyldisulfanyl]ethyl]-1H-quinazoline-2,4-dione is O=c1[nH]c2ccccc2c(=O)n1CCSSCCn1c(=O)[nH]c2ccccc2c1=O.
What is the InChIKey of 3-[2-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyldisulfanyl]ethyl]-1H-quinazoline-2,4-dione?
The InChIKey is WHUVPNUJMDICJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O4S2/c25-17-13-5-1-3-7-15(13)21-19(27)23(17)9-11-29-30-12-10-24-18(26)14-6-2-4-8-16(14)22-20(24)28/h1-8H,9-12H2,(H,21,27)(H,22,28).
What are the key properties of 3-[2-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyldisulfanyl]ethyl]-1H-quinazoline-2,4-dione?
3-[2-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyldisulfanyl]ethyl]-1H-quinazoline-2,4-dione has a molecular weight of 442.52 g/mol, XLogP of 1.77, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyldisulfanyl]ethyl]-1H-quinazoline-2,4-dione is sourced from PubChem (CID 10411093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).