methyl 4-[7-[(4-fluorophenyl)methylcarbamoyl]-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-3-oxobutanoate

C25H26FN3O5S — CID 46284342

IUPACmethyl 4-[7-[(4-fluorophenyl)methylcarbamoyl]-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-3-oxobutanoate
SMILESCOC(=O)CC(=O)CSc1nc2cc(C(=O)NCc3ccc(F)cc3)ccc2c(=O)n1CC(C)C
InChIInChI=1S/C25H26FN3O5S/c1-15(2)13-29-24(33)20-9-6-17(23(32)27-12-16-4-7-18(26)8-5-16)10-21(20)28-25(29)35-14-19(30)11-22(31)34-3/h4-10,15H,11-14H2,1-3H3,(H,27,32)
InChIKeyLXJWWFYNCUSUKB-UHFFFAOYSA-N
MW499.56 g/mol
LogP3.35
Rot. Bonds10

About methyl 4-[7-[(4-fluorophenyl)methylcarbamoyl]-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-3-oxobutanoate

methyl 4-[7-[(4-fluorophenyl)methylcarbamoyl]-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-3-oxobutanoate (PubChem CID 46284342) has the molecular formula C25H26FN3O5S and a molecular weight of 499.56 g/mol. Its IUPAC name is methyl 4-[7-[(4-fluorophenyl)methylcarbamoyl]-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-3-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[7-[(4-fluorophenyl)methylcarbamoyl]-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-3-oxobutanoate
PubChem CID46284342
Molecular FormulaC25H26FN3O5S
Molecular Weight499.56 g/mol
Exact Mass499.16
IUPAC Namemethyl 4-[7-[(4-fluorophenyl)methylcarbamoyl]-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-3-oxobutanoate
SMILESCOC(=O)CC(=O)CSc1nc2cc(C(=O)NCc3ccc(F)cc3)ccc2c(=O)n1CC(C)C
InChIInChI=1S/C25H26FN3O5S/c1-15(2)13-29-24(33)20-9-6-17(23(32)27-12-16-4-7-18(26)8-5-16)10-21(20)28-25(29)35-14-19(30)11-22(31)34-3/h4-10,15H,11-14H2,1-3H3,(H,27,32)
InChIKeyLXJWWFYNCUSUKB-UHFFFAOYSA-N
XLogP3.35
TPSA107.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.56
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl 4-[7-[(4-fluorophenyl)methylcarbamoyl]-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-3-oxobutanoate with MolForge

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Launch Full Analysis

Related Compounds

N-[(4-fluorophenyl)methyl]-3-(2-methylpropyl)-4-oxo-2-phenacylsulfanylquinazoline-7-carboxamide
CID 46284343
methyl 3-(2-methylpropyl)-4-oxo-2-(2-oxopropylsulfanyl)quinazoline-7-carboxylate
CID 7957624
2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-3-(2-methylpropyl)-4-oxo-N-propan-2-ylquinazoline-7-carboxamide
CID 46284369
2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-(2-methylpropyl)-4-oxo-N-propan-2-ylquinazoline-7-carboxamide
CID 46361113
N-(2-methoxyethyl)-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-3-(2-methylpropyl)-4-oxoquinazoline-7-carboxamide
CID 46284354
methyl 3-oxo-4-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-7-(propan-2-ylcarbamoyl)quinazolin-2-yl]sulfanylbutanoate
CID 92707017
2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-N,3-bis(2-methylpropyl)-4-oxoquinazoline-7-carboxamide
CID 46284386
methyl 2-[7-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetate
CID 2574962
2-(cyanomethylsulfanyl)-3-(2-methylpropyl)-4-oxo-N-propan-2-ylquinazoline-7-carboxamide
CID 42584945
2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide
CID 42015219
methyl 4-[3-benzyl-7-(cyclopentylcarbamoyl)-4-oxoquinazolin-2-yl]sulfanyl-3-oxobutanoate
CID 46284165
methyl 2-[2-(3-methylbutylamino)-2-oxoethyl]sulfanyl-3-(2-methylpropyl)-4-oxoquinazoline-7-carboxylate
CID 7957592

Frequently Asked Questions

What is the IUPAC name of methyl 4-[7-[(4-fluorophenyl)methylcarbamoyl]-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-3-oxobutanoate?
The IUPAC name of methyl 4-[7-[(4-fluorophenyl)methylcarbamoyl]-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-3-oxobutanoate (CID 46284342) is methyl 4-[7-[(4-fluorophenyl)methylcarbamoyl]-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-3-oxobutanoate.
What is the SMILES notation for methyl 4-[7-[(4-fluorophenyl)methylcarbamoyl]-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-3-oxobutanoate?
The canonical SMILES for methyl 4-[7-[(4-fluorophenyl)methylcarbamoyl]-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-3-oxobutanoate is COC(=O)CC(=O)CSc1nc2cc(C(=O)NCc3ccc(F)cc3)ccc2c(=O)n1CC(C)C.
What is the InChIKey of methyl 4-[7-[(4-fluorophenyl)methylcarbamoyl]-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-3-oxobutanoate?
The InChIKey is LXJWWFYNCUSUKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN3O5S/c1-15(2)13-29-24(33)20-9-6-17(23(32)27-12-16-4-7-18(26)8-5-16)10-21(20)28-25(29)35-14-19(30)11-22(31)34-3/h4-10,15H,11-14H2,1-3H3,(H,27,32).
What are the key properties of methyl 4-[7-[(4-fluorophenyl)methylcarbamoyl]-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-3-oxobutanoate?
methyl 4-[7-[(4-fluorophenyl)methylcarbamoyl]-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-3-oxobutanoate has a molecular weight of 499.56 g/mol, XLogP of 3.35, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[7-[(4-fluorophenyl)methylcarbamoyl]-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-3-oxobutanoate is sourced from PubChem (CID 46284342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).