methyl 3-[2-(cyclohexen-1-yl)ethyl]-2-[(3-fluorophenyl)methylsulfanyl]-4-oxoquinazoline-7-carboxylate

C25H25FN2O3S — CID 4532891

IUPACmethyl 3-[2-(cyclohexen-1-yl)ethyl]-2-[(3-fluorophenyl)methylsulfanyl]-4-oxoquinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(=O)n(CCC3=CCCCC3)c(SCc3cccc(F)c3)nc2c1
InChIInChI=1S/C25H25FN2O3S/c1-31-24(30)19-10-11-21-22(15-19)27-25(32-16-18-8-5-9-20(26)14-18)28(23(21)29)13-12-17-6-3-2-4-7-17/h5-6,8-11,14-15H,2-4,7,12-13,16H2,1H3
InChIKeyLABIAAHLYLUYOO-UHFFFAOYSA-N
MW452.55 g/mol
LogP5.51
Rot. Bonds7

About methyl 3-[2-(cyclohexen-1-yl)ethyl]-2-[(3-fluorophenyl)methylsulfanyl]-4-oxoquinazoline-7-carboxylate

methyl 3-[2-(cyclohexen-1-yl)ethyl]-2-[(3-fluorophenyl)methylsulfanyl]-4-oxoquinazoline-7-carboxylate (PubChem CID 4532891) has the molecular formula C25H25FN2O3S and a molecular weight of 452.55 g/mol. Its IUPAC name is methyl 3-[2-(cyclohexen-1-yl)ethyl]-2-[(3-fluorophenyl)methylsulfanyl]-4-oxoquinazoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 3-[2-(cyclohexen-1-yl)ethyl]-2-[(3-fluorophenyl)methylsulfanyl]-4-oxoquinazoline-7-carboxylate
PubChem CID4532891
Molecular FormulaC25H25FN2O3S
Molecular Weight452.55 g/mol
Exact Mass452.16
IUPAC Namemethyl 3-[2-(cyclohexen-1-yl)ethyl]-2-[(3-fluorophenyl)methylsulfanyl]-4-oxoquinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(=O)n(CCC3=CCCCC3)c(SCc3cccc(F)c3)nc2c1
InChIInChI=1S/C25H25FN2O3S/c1-31-24(30)19-10-11-21-22(15-19)27-25(32-16-18-8-5-9-20(26)14-18)28(23(21)29)13-12-17-6-3-2-4-7-17/h5-6,8-11,14-15H,2-4,7,12-13,16H2,1H3
InChIKeyLABIAAHLYLUYOO-UHFFFAOYSA-N
XLogP5.51
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.55
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 3-[2-(cyclohexen-1-yl)ethyl]-2-[(3-fluorophenyl)methylsulfanyl]-4-oxoquinazoline-7-carboxylate with MolForge

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Related Compounds

methyl 3-[2-(cyclohexen-1-yl)ethyl]-4-oxo-2-(pyridin-3-ylmethylsulfanyl)quinazoline-7-carboxylate
CID 4624957
methyl 3-[2-(cyclohexen-1-yl)ethyl]-2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-oxoquinazoline-7-carboxylate
CID 3700084
7-[2-(cyclohexen-1-yl)ethyl]-6-[(4-fluorophenyl)methylsulfanyl]-[1,3]dioxolo[4,5-g]quinazolin-8-one
CID 5054564
3-[2-(cyclohexen-1-yl)ethyl]-6,7-dimethoxy-2-[(3-nitrophenyl)methylsulfanyl]quinazolin-4-one
CID 4077455
methyl 4-oxo-2-(2-oxopropylsulfanyl)-3-(2-phenylethyl)quinazoline-7-carboxylate
CID 7469138
N-[2-(cyclohexen-1-yl)ethyl]-4-[[2-[(3-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-3-yl]methyl]benzamide
CID 20887287
2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-[2-(cyclohexen-1-yl)ethyl]quinazolin-4-one
CID 5158913
3-[2-(cyclohexen-1-yl)ethyl]-2-(pyridin-4-ylmethylsulfanyl)quinazolin-4-one
CID 4151608
methyl 3-[(3-ethyl-4-oxoquinazolin-2-yl)sulfanylmethyl]benzoate
CID 7876216
methyl 3-amino-2-[(4-fluorophenyl)methylsulfanyl]-4-oxoquinazoline-7-carboxylate
CID 53490178
2-[(3-fluorophenyl)methylsulfanyl]-3-methyl-4-oxoquinazoline-7-carboxylic acid
CID 45450700
methyl 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazoline-7-carboxylate
CID 4183050

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(cyclohexen-1-yl)ethyl]-2-[(3-fluorophenyl)methylsulfanyl]-4-oxoquinazoline-7-carboxylate?
The IUPAC name of methyl 3-[2-(cyclohexen-1-yl)ethyl]-2-[(3-fluorophenyl)methylsulfanyl]-4-oxoquinazoline-7-carboxylate (CID 4532891) is methyl 3-[2-(cyclohexen-1-yl)ethyl]-2-[(3-fluorophenyl)methylsulfanyl]-4-oxoquinazoline-7-carboxylate.
What is the SMILES notation for methyl 3-[2-(cyclohexen-1-yl)ethyl]-2-[(3-fluorophenyl)methylsulfanyl]-4-oxoquinazoline-7-carboxylate?
The canonical SMILES for methyl 3-[2-(cyclohexen-1-yl)ethyl]-2-[(3-fluorophenyl)methylsulfanyl]-4-oxoquinazoline-7-carboxylate is COC(=O)c1ccc2c(=O)n(CCC3=CCCCC3)c(SCc3cccc(F)c3)nc2c1.
What is the InChIKey of methyl 3-[2-(cyclohexen-1-yl)ethyl]-2-[(3-fluorophenyl)methylsulfanyl]-4-oxoquinazoline-7-carboxylate?
The InChIKey is LABIAAHLYLUYOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN2O3S/c1-31-24(30)19-10-11-21-22(15-19)27-25(32-16-18-8-5-9-20(26)14-18)28(23(21)29)13-12-17-6-3-2-4-7-17/h5-6,8-11,14-15H,2-4,7,12-13,16H2,1H3.
What are the key properties of methyl 3-[2-(cyclohexen-1-yl)ethyl]-2-[(3-fluorophenyl)methylsulfanyl]-4-oxoquinazoline-7-carboxylate?
methyl 3-[2-(cyclohexen-1-yl)ethyl]-2-[(3-fluorophenyl)methylsulfanyl]-4-oxoquinazoline-7-carboxylate has a molecular weight of 452.55 g/mol, XLogP of 5.51, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(cyclohexen-1-yl)ethyl]-2-[(3-fluorophenyl)methylsulfanyl]-4-oxoquinazoline-7-carboxylate is sourced from PubChem (CID 4532891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).