N-[(4-fluorophenyl)methyl]-3-(2-methylpropyl)-4-oxo-2-phenacylsulfanylquinazoline-7-carboxamide

C28H26FN3O3S — CID 46284343

IUPACN-[(4-fluorophenyl)methyl]-3-(2-methylpropyl)-4-oxo-2-phenacylsulfanylquinazoline-7-carboxamide
SMILESCC(C)Cn1c(SCC(=O)c2ccccc2)nc2cc(C(=O)NCc3ccc(F)cc3)ccc2c1=O
InChIInChI=1S/C28H26FN3O3S/c1-18(2)16-32-27(35)23-13-10-21(26(34)30-15-19-8-11-22(29)12-9-19)14-24(23)31-28(32)36-17-25(33)20-6-4-3-5-7-20/h3-14,18H,15-17H2,1-2H3,(H,30,34)
InChIKeyXXBGKKVYNNJFJQ-UHFFFAOYSA-N
MW503.60 g/mol
LogP5.10
Rot. Bonds9

About N-[(4-fluorophenyl)methyl]-3-(2-methylpropyl)-4-oxo-2-phenacylsulfanylquinazoline-7-carboxamide

N-[(4-fluorophenyl)methyl]-3-(2-methylpropyl)-4-oxo-2-phenacylsulfanylquinazoline-7-carboxamide (PubChem CID 46284343) has the molecular formula C28H26FN3O3S and a molecular weight of 503.60 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-3-(2-methylpropyl)-4-oxo-2-phenacylsulfanylquinazoline-7-carboxamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-3-(2-methylpropyl)-4-oxo-2-phenacylsulfanylquinazoline-7-carboxamide
PubChem CID46284343
Molecular FormulaC28H26FN3O3S
Molecular Weight503.60 g/mol
Exact Mass503.17
IUPAC NameN-[(4-fluorophenyl)methyl]-3-(2-methylpropyl)-4-oxo-2-phenacylsulfanylquinazoline-7-carboxamide
SMILESCC(C)Cn1c(SCC(=O)c2ccccc2)nc2cc(C(=O)NCc3ccc(F)cc3)ccc2c1=O
InChIInChI=1S/C28H26FN3O3S/c1-18(2)16-32-27(35)23-13-10-21(26(34)30-15-19-8-11-22(29)12-9-19)14-24(23)31-28(32)36-17-25(33)20-6-4-3-5-7-20/h3-14,18H,15-17H2,1-2H3,(H,30,34)
InChIKeyXXBGKKVYNNJFJQ-UHFFFAOYSA-N
XLogP5.10
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.60
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(4-fluorophenyl)methyl]-3-(2-methylpropyl)-4-oxo-2-phenacylsulfanylquinazoline-7-carboxamide with MolForge

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Related Compounds

methyl 4-[7-[(4-fluorophenyl)methylcarbamoyl]-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-3-oxobutanoate
CID 46284342
N-benzyl-4-oxo-2-phenacylsulfanyl-3-(2-phenylethyl)quinazoline-7-carboxamide
CID 22333578
2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-N,3-bis(2-methylpropyl)-4-oxoquinazoline-7-carboxamide
CID 46284386
N,3-bis(3-methylbutyl)-4-oxo-2-phenacylsulfanylquinazoline-7-carboxamide
CID 46284563
2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-3-(3-methylbutyl)quinazolin-4-one
CID 7465822
N-(2-methoxyethyl)-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-3-(2-methylpropyl)-4-oxoquinazoline-7-carboxamide
CID 46284354
2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-3-(2-methylpropyl)-4-oxo-N-propan-2-ylquinazoline-7-carboxamide
CID 46284369
3-benzyl-2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-oxo-N-propan-2-ylquinazoline-7-carboxamide
CID 46284152
4-[[2-[(4-fluorophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methyl]-N-(3-methylbutyl)benzamide
CID 46351229
2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-3-(furan-2-ylmethyl)-N-(2-methoxyethyl)-4-oxoquinazoline-7-carboxamide
CID 22589634
N-[(4-fluorophenyl)methyl]-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide
CID 9329634
methyl 3-(2-methylpropyl)-4-oxo-2-(2-oxopropylsulfanyl)quinazoline-7-carboxylate
CID 7957624

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-3-(2-methylpropyl)-4-oxo-2-phenacylsulfanylquinazoline-7-carboxamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-3-(2-methylpropyl)-4-oxo-2-phenacylsulfanylquinazoline-7-carboxamide (CID 46284343) is N-[(4-fluorophenyl)methyl]-3-(2-methylpropyl)-4-oxo-2-phenacylsulfanylquinazoline-7-carboxamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-3-(2-methylpropyl)-4-oxo-2-phenacylsulfanylquinazoline-7-carboxamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-3-(2-methylpropyl)-4-oxo-2-phenacylsulfanylquinazoline-7-carboxamide is CC(C)Cn1c(SCC(=O)c2ccccc2)nc2cc(C(=O)NCc3ccc(F)cc3)ccc2c1=O.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-3-(2-methylpropyl)-4-oxo-2-phenacylsulfanylquinazoline-7-carboxamide?
The InChIKey is XXBGKKVYNNJFJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN3O3S/c1-18(2)16-32-27(35)23-13-10-21(26(34)30-15-19-8-11-22(29)12-9-19)14-24(23)31-28(32)36-17-25(33)20-6-4-3-5-7-20/h3-14,18H,15-17H2,1-2H3,(H,30,34).
What are the key properties of N-[(4-fluorophenyl)methyl]-3-(2-methylpropyl)-4-oxo-2-phenacylsulfanylquinazoline-7-carboxamide?
N-[(4-fluorophenyl)methyl]-3-(2-methylpropyl)-4-oxo-2-phenacylsulfanylquinazoline-7-carboxamide has a molecular weight of 503.60 g/mol, XLogP of 5.10, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-3-(2-methylpropyl)-4-oxo-2-phenacylsulfanylquinazoline-7-carboxamide is sourced from PubChem (CID 46284343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).