4-[[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methyl]-N-(3-methylbutyl)benzamide

C28H27ClFN3O2S — CID 46351230

IUPAC4-[[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methyl]-N-(3-methylbutyl)benzamide
SMILESCC(C)CCNC(=O)c1ccc(Cn2c(SCc3ccc(F)cc3Cl)nc3ccccc3c2=O)cc1
InChIInChI=1S/C28H27ClFN3O2S/c1-18(2)13-14-31-26(34)20-9-7-19(8-10-20)16-33-27(35)23-5-3-4-6-25(23)32-28(33)36-17-21-11-12-22(30)15-24(21)29/h3-12,15,18H,13-14,16-17H2,1-2H3,(H,31,34)
InChIKeyMCPYGWDJXRLUEG-UHFFFAOYSA-N
MW524.06 g/mol
LogP6.31
Rot. Bonds9

About 4-[[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methyl]-N-(3-methylbutyl)benzamide

4-[[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methyl]-N-(3-methylbutyl)benzamide (PubChem CID 46351230) has the molecular formula C28H27ClFN3O2S and a molecular weight of 524.06 g/mol. Its IUPAC name is 4-[[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methyl]-N-(3-methylbutyl)benzamide.

Molecular Properties

Compound Name4-[[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methyl]-N-(3-methylbutyl)benzamide
PubChem CID46351230
Molecular FormulaC28H27ClFN3O2S
Molecular Weight524.06 g/mol
Exact Mass523.15
IUPAC Name4-[[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methyl]-N-(3-methylbutyl)benzamide
SMILESCC(C)CCNC(=O)c1ccc(Cn2c(SCc3ccc(F)cc3Cl)nc3ccccc3c2=O)cc1
InChIInChI=1S/C28H27ClFN3O2S/c1-18(2)13-14-31-26(34)20-9-7-19(8-10-20)16-33-27(35)23-5-3-4-6-25(23)32-28(33)36-17-21-11-12-22(30)15-24(21)29/h3-12,15,18H,13-14,16-17H2,1-2H3,(H,31,34)
InChIKeyMCPYGWDJXRLUEG-UHFFFAOYSA-N
XLogP6.31
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.06
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[2-[(4-fluorophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methyl]-N-(3-methylbutyl)benzamide
CID 46351229
4-[[3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]sulfanylmethyl]-N-(3-methylbutyl)benzamide
CID 20908297
N-[(2-chloro-4-fluorophenyl)methyl]-2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 46860877
4-[[2-[(3-chlorophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methyl]-N-propylbenzamide
CID 46351042
2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-oxo-3-(2-phenylethyl)-N-propan-2-ylquinazoline-7-carboxamide
CID 46361028
2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-(2-methylpropyl)-4-oxo-N-propan-2-ylquinazoline-7-carboxamide
CID 46361113
4-[[2-[(2,5-dimethylphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methyl]-N-propan-2-ylbenzamide
CID 46351110
3-benzyl-2-[(2-chlorophenyl)methylsulfanyl]-N-(2-methoxyethyl)-4-oxoquinazoline-7-carboxamide
CID 46360954
N-butyl-4-[[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]benzamide
CID 46288313
4-[[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]-N-(2-methoxyethyl)benzamide
CID 50764056
2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-prop-2-enylquinazolin-4-one
CID 2080830
N-(2-methoxyethyl)-4-[[4-oxo-2-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylquinazolin-3-yl]methyl]benzamide
CID 46351264

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methyl]-N-(3-methylbutyl)benzamide?
The IUPAC name of 4-[[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methyl]-N-(3-methylbutyl)benzamide (CID 46351230) is 4-[[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methyl]-N-(3-methylbutyl)benzamide.
What is the SMILES notation for 4-[[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methyl]-N-(3-methylbutyl)benzamide?
The canonical SMILES for 4-[[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methyl]-N-(3-methylbutyl)benzamide is CC(C)CCNC(=O)c1ccc(Cn2c(SCc3ccc(F)cc3Cl)nc3ccccc3c2=O)cc1.
What is the InChIKey of 4-[[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methyl]-N-(3-methylbutyl)benzamide?
The InChIKey is MCPYGWDJXRLUEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClFN3O2S/c1-18(2)13-14-31-26(34)20-9-7-19(8-10-20)16-33-27(35)23-5-3-4-6-25(23)32-28(33)36-17-21-11-12-22(30)15-24(21)29/h3-12,15,18H,13-14,16-17H2,1-2H3,(H,31,34).
What are the key properties of 4-[[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methyl]-N-(3-methylbutyl)benzamide?
4-[[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methyl]-N-(3-methylbutyl)benzamide has a molecular weight of 524.06 g/mol, XLogP of 6.31, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methyl]-N-(3-methylbutyl)benzamide is sourced from PubChem (CID 46351230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).