3-[3-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanylpropyl]imidazolidine-2,4-dione

C22H26N4O3S — CID 55857102

IUPAC3-[3-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanylpropyl]imidazolidine-2,4-dione
SMILESO=C1CNC(=O)N1CCCSc1nc2ccccc2c(=O)n1CCC1=CCCCC1
InChIInChI=1S/C22H26N4O3S/c27-19-15-23-21(29)25(19)12-6-14-30-22-24-18-10-5-4-9-17(18)20(28)26(22)13-11-16-7-2-1-3-8-16/h4-5,7,9-10H,1-3,6,8,11-15H2,(H,23,29)
InChIKeyUNVJPKMQSWWZNQ-UHFFFAOYSA-N
MW426.54 g/mol
LogP3.32
Rot. Bonds8

About 3-[3-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanylpropyl]imidazolidine-2,4-dione

3-[3-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanylpropyl]imidazolidine-2,4-dione (PubChem CID 55857102) has the molecular formula C22H26N4O3S and a molecular weight of 426.54 g/mol. Its IUPAC name is 3-[3-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanylpropyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name3-[3-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanylpropyl]imidazolidine-2,4-dione
PubChem CID55857102
Molecular FormulaC22H26N4O3S
Molecular Weight426.54 g/mol
Exact Mass426.17
IUPAC Name3-[3-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanylpropyl]imidazolidine-2,4-dione
SMILESO=C1CNC(=O)N1CCCSc1nc2ccccc2c(=O)n1CCC1=CCCCC1
InChIInChI=1S/C22H26N4O3S/c27-19-15-23-21(29)25(19)12-6-14-30-22-24-18-10-5-4-9-17(18)20(28)26(22)13-11-16-7-2-1-3-8-16/h4-5,7,9-10H,1-3,6,8,11-15H2,(H,23,29)
InChIKeyUNVJPKMQSWWZNQ-UHFFFAOYSA-N
XLogP3.32
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[3-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanylpropyl]imidazolidine-2,4-dione with MolForge

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Related Compounds

3-[3-[3-[(4-methylphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylpropyl]imidazolidine-2,4-dione
CID 55997765
3-[2-(cyclohexen-1-yl)ethyl]-2-(pyridin-4-ylmethylsulfanyl)quinazolin-4-one
CID 4151608
2-[(2-chlorophenyl)methylsulfanyl]-3-[2-(cyclohexen-1-yl)ethyl]quinazolin-4-one
CID 4198058
3-[2-(cyclohexen-1-yl)ethyl]-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]quinazolin-4-one
CID 24577765
2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-pentan-2-ylacetamide
CID 16544638
2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methylphenyl)acetamide
CID 4797874
3-[2-(cyclohexen-1-yl)ethyl]-2-[2-(2-methoxyphenyl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 16544630
2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-[2-(cyclohexen-1-yl)ethyl]quinazolin-4-one
CID 5158913
N-(4-cyanophenyl)-2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 112787215
(2S)-2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 2682489
2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 2563112
3-[3-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropyl]imidazolidine-2,4-dione
CID 55856071

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanylpropyl]imidazolidine-2,4-dione?
The IUPAC name of 3-[3-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanylpropyl]imidazolidine-2,4-dione (CID 55857102) is 3-[3-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanylpropyl]imidazolidine-2,4-dione.
What is the SMILES notation for 3-[3-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanylpropyl]imidazolidine-2,4-dione?
The canonical SMILES for 3-[3-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanylpropyl]imidazolidine-2,4-dione is O=C1CNC(=O)N1CCCSc1nc2ccccc2c(=O)n1CCC1=CCCCC1.
What is the InChIKey of 3-[3-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanylpropyl]imidazolidine-2,4-dione?
The InChIKey is UNVJPKMQSWWZNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3S/c27-19-15-23-21(29)25(19)12-6-14-30-22-24-18-10-5-4-9-17(18)20(28)26(22)13-11-16-7-2-1-3-8-16/h4-5,7,9-10H,1-3,6,8,11-15H2,(H,23,29).
What are the key properties of 3-[3-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanylpropyl]imidazolidine-2,4-dione?
3-[3-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanylpropyl]imidazolidine-2,4-dione has a molecular weight of 426.54 g/mol, XLogP of 3.32, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanylpropyl]imidazolidine-2,4-dione is sourced from PubChem (CID 55857102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).