ethyl 1-[4-[(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)methyl]cyclohexanecarbonyl]piperidine-4-carboxylate

C24H31N3O4S — CID 15995417

IUPACethyl 1-[4-[(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)methyl]cyclohexanecarbonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)C2CCC(Cn3c(=S)[nH]c4ccccc4c3=O)CC2)CC1
InChIInChI=1S/C24H31N3O4S/c1-2-31-23(30)18-11-13-26(14-12-18)21(28)17-9-7-16(8-10-17)15-27-22(29)19-5-3-4-6-20(19)25-24(27)32/h3-6,16-18H,2,7-15H2,1H3,(H,25,32)
InChIKeyYEJSXZGHWVNREJ-UHFFFAOYSA-N
MW457.60 g/mol
LogP3.67
Rot. Bonds5

About ethyl 1-[4-[(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)methyl]cyclohexanecarbonyl]piperidine-4-carboxylate

ethyl 1-[4-[(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)methyl]cyclohexanecarbonyl]piperidine-4-carboxylate (PubChem CID 15995417) has the molecular formula C24H31N3O4S and a molecular weight of 457.60 g/mol. Its IUPAC name is ethyl 1-[4-[(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)methyl]cyclohexanecarbonyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-[(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)methyl]cyclohexanecarbonyl]piperidine-4-carboxylate
PubChem CID15995417
Molecular FormulaC24H31N3O4S
Molecular Weight457.60 g/mol
Exact Mass457.20
IUPAC Nameethyl 1-[4-[(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)methyl]cyclohexanecarbonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)C2CCC(Cn3c(=S)[nH]c4ccccc4c3=O)CC2)CC1
InChIInChI=1S/C24H31N3O4S/c1-2-31-23(30)18-11-13-26(14-12-18)21(28)17-9-7-16(8-10-17)15-27-22(29)19-5-3-4-6-20(19)25-24(27)32/h3-6,16-18H,2,7-15H2,1H3,(H,25,32)
InChIKeyYEJSXZGHWVNREJ-UHFFFAOYSA-N
XLogP3.67
TPSA84.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.60
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 1-[4-[(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)methyl]cyclohexanecarbonyl]piperidine-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 1-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carbonyl)piperidine-4-carboxylate
CID 27555107
3-[[4-(3-oxopiperazine-1-carbonyl)cyclohexyl]methyl]-1H-quinazoline-2,4-dione
CID 39314217
N-[(2-methoxyphenyl)methyl]-4-[(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)methyl]cyclohexane-1-carboxamide
CID 3266876
ethyl 4-[6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanoylamino]piperidine-1-carboxylate
CID 24553986
4-[(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)methyl]-N-(4-phenylbutan-2-yl)cyclohexane-1-carboxamide
CID 15996888
3-[(1-methylpiperidin-3-yl)methyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 17171444
lithium;4-[(2,4-dioxo-1H-quinazolin-3-yl)methyl]cyclohexane-1-carboxylic acid;methyl 4-[(2,4-dioxo-1H-quinazolin-3-yl)methyl]cyclohexane-1-carboxylate;hydroxide
CID 158566763
ethyl (3R)-1-(4-oxo-3-propyl-2-sulfanylidene-1H-quinazoline-7-carbonyl)piperidine-3-carboxylate
CID 7032855
3-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 51210911
3-[2-(3,5-dimethylazepan-1-yl)-2-oxoethyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 102560609
tert-butyl 4-[(2,4-dioxo-1H-quinazolin-3-yl)methyl]piperidine-1-carboxylate
CID 121374314
3-[2-oxo-2-(3-propylpiperidin-1-yl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 102559572

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)methyl]cyclohexanecarbonyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[4-[(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)methyl]cyclohexanecarbonyl]piperidine-4-carboxylate (CID 15995417) is ethyl 1-[4-[(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)methyl]cyclohexanecarbonyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[4-[(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)methyl]cyclohexanecarbonyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[4-[(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)methyl]cyclohexanecarbonyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)C2CCC(Cn3c(=S)[nH]c4ccccc4c3=O)CC2)CC1.
What is the InChIKey of ethyl 1-[4-[(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)methyl]cyclohexanecarbonyl]piperidine-4-carboxylate?
The InChIKey is YEJSXZGHWVNREJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O4S/c1-2-31-23(30)18-11-13-26(14-12-18)21(28)17-9-7-16(8-10-17)15-27-22(29)19-5-3-4-6-20(19)25-24(27)32/h3-6,16-18H,2,7-15H2,1H3,(H,25,32).
What are the key properties of ethyl 1-[4-[(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)methyl]cyclohexanecarbonyl]piperidine-4-carboxylate?
ethyl 1-[4-[(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)methyl]cyclohexanecarbonyl]piperidine-4-carboxylate has a molecular weight of 457.60 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-[(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)methyl]cyclohexanecarbonyl]piperidine-4-carboxylate is sourced from PubChem (CID 15995417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).