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

C28H28FN3O2S — CID 46351229

IUPAC4-[[2-[(4-fluorophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methyl]-N-(3-methylbutyl)benzamide
SMILESCC(C)CCNC(=O)c1ccc(Cn2c(SCc3ccc(F)cc3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C28H28FN3O2S/c1-19(2)15-16-30-26(33)22-11-7-20(8-12-22)17-32-27(34)24-5-3-4-6-25(24)31-28(32)35-18-21-9-13-23(29)14-10-21/h3-14,19H,15-18H2,1-2H3,(H,30,33)
InChIKeyKVOIEUQFSFCPEV-UHFFFAOYSA-N
MW489.62 g/mol
LogP5.65
Rot. Bonds9

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

4-[[2-[(4-fluorophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methyl]-N-(3-methylbutyl)benzamide (PubChem CID 46351229) has the molecular formula C28H28FN3O2S and a molecular weight of 489.62 g/mol. Its IUPAC name is 4-[[2-[(4-fluorophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methyl]-N-(3-methylbutyl)benzamide.

Molecular Properties

Compound Name4-[[2-[(4-fluorophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methyl]-N-(3-methylbutyl)benzamide
PubChem CID46351229
Molecular FormulaC28H28FN3O2S
Molecular Weight489.62 g/mol
Exact Mass489.19
IUPAC Name4-[[2-[(4-fluorophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methyl]-N-(3-methylbutyl)benzamide
SMILESCC(C)CCNC(=O)c1ccc(Cn2c(SCc3ccc(F)cc3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C28H28FN3O2S/c1-19(2)15-16-30-26(33)22-11-7-20(8-12-22)17-32-27(34)24-5-3-4-6-25(24)31-28(32)35-18-21-9-13-23(29)14-10-21/h3-14,19H,15-18H2,1-2H3,(H,30,33)
InChIKeyKVOIEUQFSFCPEV-UHFFFAOYSA-N
XLogP5.65
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.62
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methyl]-N-(3-methylbutyl)benzamide
CID 46351230
4-[[3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]sulfanylmethyl]-N-(3-methylbutyl)benzamide
CID 20908297
4-[[2-[(3-chlorophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methyl]-N-propylbenzamide
CID 46351042
2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyethyl)acetamide
CID 2084922
4-[[2-[(4-chlorophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methyl]-N-cyclopropylbenzamide
CID 46351140
2-ethylsulfanyl-3-[(4-fluorophenyl)methyl]quinazolin-4-one
CID 2086040
2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N,N-di(propan-2-yl)acetamide
CID 2086713
2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-propan-2-ylphenyl)acetamide
CID 46860880
N-(2-methoxyethyl)-4-[[4-oxo-2-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylquinazolin-3-yl]methyl]benzamide
CID 46351264
4-[[2-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-propan-2-ylbenzamide
CID 46351092
N-cyclopentyl-4-[[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]benzamide
CID 22589736
2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-3-(3-methylbutyl)quinazolin-4-one
CID 7465822

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(4-fluorophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methyl]-N-(3-methylbutyl)benzamide?
The IUPAC name of 4-[[2-[(4-fluorophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methyl]-N-(3-methylbutyl)benzamide (CID 46351229) is 4-[[2-[(4-fluorophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methyl]-N-(3-methylbutyl)benzamide.
What is the SMILES notation for 4-[[2-[(4-fluorophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methyl]-N-(3-methylbutyl)benzamide?
The canonical SMILES for 4-[[2-[(4-fluorophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methyl]-N-(3-methylbutyl)benzamide is CC(C)CCNC(=O)c1ccc(Cn2c(SCc3ccc(F)cc3)nc3ccccc3c2=O)cc1.
What is the InChIKey of 4-[[2-[(4-fluorophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methyl]-N-(3-methylbutyl)benzamide?
The InChIKey is KVOIEUQFSFCPEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN3O2S/c1-19(2)15-16-30-26(33)22-11-7-20(8-12-22)17-32-27(34)24-5-3-4-6-25(24)31-28(32)35-18-21-9-13-23(29)14-10-21/h3-14,19H,15-18H2,1-2H3,(H,30,33).
What are the key properties of 4-[[2-[(4-fluorophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methyl]-N-(3-methylbutyl)benzamide?
4-[[2-[(4-fluorophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methyl]-N-(3-methylbutyl)benzamide has a molecular weight of 489.62 g/mol, XLogP of 5.65, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(4-fluorophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methyl]-N-(3-methylbutyl)benzamide is sourced from PubChem (CID 46351229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).