methyl 4-oxo-3-[[4-(2-phenylethylcarbamoyl)phenyl]methyl]-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate

C26H29N3O4S — CID 74531728

IUPACmethyl 4-oxo-3-[[4-(2-phenylethylcarbamoyl)phenyl]methyl]-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate
SMILESCOC(=O)C1CCC2C(=O)N(Cc3ccc(C(=O)NCCc4ccccc4)cc3)C(=S)NC2C1
InChIInChI=1S/C26H29N3O4S/c1-33-25(32)20-11-12-21-22(15-20)28-26(34)29(24(21)31)16-18-7-9-19(10-8-18)23(30)27-14-13-17-5-3-2-4-6-17/h2-10,20-22H,11-16H2,1H3,(H,27,30)(H,28,34)
InChIKeyUSDLIFOBYAYSLF-UHFFFAOYSA-N
MW479.60 g/mol
LogP2.83
Rot. Bonds7

About methyl 4-oxo-3-[[4-(2-phenylethylcarbamoyl)phenyl]methyl]-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate

methyl 4-oxo-3-[[4-(2-phenylethylcarbamoyl)phenyl]methyl]-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate (PubChem CID 74531728) has the molecular formula C26H29N3O4S and a molecular weight of 479.60 g/mol. Its IUPAC name is methyl 4-oxo-3-[[4-(2-phenylethylcarbamoyl)phenyl]methyl]-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 4-oxo-3-[[4-(2-phenylethylcarbamoyl)phenyl]methyl]-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate
PubChem CID74531728
Molecular FormulaC26H29N3O4S
Molecular Weight479.60 g/mol
Exact Mass479.19
IUPAC Namemethyl 4-oxo-3-[[4-(2-phenylethylcarbamoyl)phenyl]methyl]-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate
SMILESCOC(=O)C1CCC2C(=O)N(Cc3ccc(C(=O)NCCc4ccccc4)cc3)C(=S)NC2C1
InChIInChI=1S/C26H29N3O4S/c1-33-25(32)20-11-12-21-22(15-20)28-26(34)29(24(21)31)16-18-7-9-19(10-8-18)23(30)27-14-13-17-5-3-2-4-6-17/h2-10,20-22H,11-16H2,1H3,(H,27,30)(H,28,34)
InChIKeyUSDLIFOBYAYSLF-UHFFFAOYSA-N
XLogP2.83
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.60
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-oxo-3-[[4-(2-phenylethylcarbamoyl)phenyl]methyl]-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate with MolForge

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Related Compounds

methyl 3-[[4-(cyclopentylcarbamoyl)phenyl]methyl]-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate
CID 78343155
4-[(6-bromo-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-3-yl)methyl]-N-(2-phenylethyl)benzamide
CID 78356631
3-(2-methoxyethyl)-4-oxo-N-(2-phenylethyl)-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxamide
CID 78345025
methyl 3-[3-[2-(4-chlorophenyl)ethylamino]-3-oxopropyl]-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate
CID 74824591
methyl 3-(1-benzylpiperidin-4-yl)-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate
CID 74531710
methyl 4-oxo-3-[3-oxo-3-[2-(4-phenylpiperazin-1-yl)ethylamino]propyl]-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate
CID 74824606
methyl 3-[6-[2-(2-chlorophenyl)ethylamino]-6-oxohexyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate
CID 78341853
4-[(4R)-4-methyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-N-(2-phenylethyl)benzamide
CID 95183120
methyl 2,4-dioxo-3-phenyl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate
CID 78211403
7-chloro-3-(2-phenylethyl)-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-4-one
CID 78315540
4-[(4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-3-yl)methyl]-N-(2-phenylethyl)cyclohexane-1-carboxamide
CID 78295303
3-[(4-chlorophenyl)methyl]-7-(4-phenylpiperazine-1-carbonyl)-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-4-one
CID 78325159

Frequently Asked Questions

What is the IUPAC name of methyl 4-oxo-3-[[4-(2-phenylethylcarbamoyl)phenyl]methyl]-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate?
The IUPAC name of methyl 4-oxo-3-[[4-(2-phenylethylcarbamoyl)phenyl]methyl]-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate (CID 74531728) is methyl 4-oxo-3-[[4-(2-phenylethylcarbamoyl)phenyl]methyl]-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate.
What is the SMILES notation for methyl 4-oxo-3-[[4-(2-phenylethylcarbamoyl)phenyl]methyl]-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate?
The canonical SMILES for methyl 4-oxo-3-[[4-(2-phenylethylcarbamoyl)phenyl]methyl]-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate is COC(=O)C1CCC2C(=O)N(Cc3ccc(C(=O)NCCc4ccccc4)cc3)C(=S)NC2C1.
What is the InChIKey of methyl 4-oxo-3-[[4-(2-phenylethylcarbamoyl)phenyl]methyl]-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate?
The InChIKey is USDLIFOBYAYSLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O4S/c1-33-25(32)20-11-12-21-22(15-20)28-26(34)29(24(21)31)16-18-7-9-19(10-8-18)23(30)27-14-13-17-5-3-2-4-6-17/h2-10,20-22H,11-16H2,1H3,(H,27,30)(H,28,34).
What are the key properties of methyl 4-oxo-3-[[4-(2-phenylethylcarbamoyl)phenyl]methyl]-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate?
methyl 4-oxo-3-[[4-(2-phenylethylcarbamoyl)phenyl]methyl]-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate has a molecular weight of 479.60 g/mol, XLogP of 2.83, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-oxo-3-[[4-(2-phenylethylcarbamoyl)phenyl]methyl]-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate is sourced from PubChem (CID 74531728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).