2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-N,3-bis(2-methylpropyl)-4-oxoquinazoline-7-carboxamide

C26H31N3O3S — CID 46284386

IUPAC2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-N,3-bis(2-methylpropyl)-4-oxoquinazoline-7-carboxamide
SMILESCc1ccc(C(=O)CSc2nc3cc(C(=O)NCC(C)C)ccc3c(=O)n2CC(C)C)cc1
InChIInChI=1S/C26H31N3O3S/c1-16(2)13-27-24(31)20-10-11-21-22(12-20)28-26(29(25(21)32)14-17(3)4)33-15-23(30)19-8-6-18(5)7-9-19/h6-12,16-17H,13-15H2,1-5H3,(H,27,31)
InChIKeyINYGISBNPBXTGM-UHFFFAOYSA-N
MW465.62 g/mol
LogP4.72
Rot. Bonds9

About 2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-N,3-bis(2-methylpropyl)-4-oxoquinazoline-7-carboxamide

2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-N,3-bis(2-methylpropyl)-4-oxoquinazoline-7-carboxamide (PubChem CID 46284386) has the molecular formula C26H31N3O3S and a molecular weight of 465.62 g/mol. Its IUPAC name is 2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-N,3-bis(2-methylpropyl)-4-oxoquinazoline-7-carboxamide.

Molecular Properties

Compound Name2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-N,3-bis(2-methylpropyl)-4-oxoquinazoline-7-carboxamide
PubChem CID46284386
Molecular FormulaC26H31N3O3S
Molecular Weight465.62 g/mol
Exact Mass465.21
IUPAC Name2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-N,3-bis(2-methylpropyl)-4-oxoquinazoline-7-carboxamide
SMILESCc1ccc(C(=O)CSc2nc3cc(C(=O)NCC(C)C)ccc3c(=O)n2CC(C)C)cc1
InChIInChI=1S/C26H31N3O3S/c1-16(2)13-27-24(31)20-10-11-21-22(12-20)28-26(29(25(21)32)14-17(3)4)33-15-23(30)19-8-6-18(5)7-9-19/h6-12,16-17H,13-15H2,1-5H3,(H,27,31)
InChIKeyINYGISBNPBXTGM-UHFFFAOYSA-N
XLogP4.72
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.62
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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
N-[(4-fluorophenyl)methyl]-3-(2-methylpropyl)-4-oxo-2-phenacylsulfanylquinazoline-7-carboxamide
CID 46284343
3-(4-methoxyphenyl)-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-N-(2-methylpropyl)-4-oxoquinazoline-7-carboxamide
CID 46284325
2-[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-N,3-bis(2-methylpropyl)-4-oxoquinazoline-7-carboxamide
CID 46284389
2-[(4-methylphenyl)methylsulfanyl]-N-(2-methylpropyl)-4-oxo-3-(oxolan-2-ylmethyl)quinazoline-7-carboxamide
CID 50806605
3-(3,5-dimethylphenyl)-2-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-N-(2-methylpropyl)-4-oxoquinazoline-7-carboxamide
CID 46284279
N,3-bis(3-methylbutyl)-4-oxo-2-phenacylsulfanylquinazoline-7-carboxamide
CID 46284563
1-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-N-(2-methylpropyl)-5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
CID 50774432
methyl 3-(2-methylpropyl)-4-oxo-2-(2-oxopropylsulfanyl)quinazoline-7-carboxylate
CID 7957624
N,4-bis(2-methylpropyl)-5-oxo-1-phenacylsulfanyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
CID 50774408
2-(cyanomethylsulfanyl)-3-(2-methylpropyl)-4-oxo-N-propan-2-ylquinazoline-7-carboxamide
CID 42584945

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-N,3-bis(2-methylpropyl)-4-oxoquinazoline-7-carboxamide?
The IUPAC name of 2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-N,3-bis(2-methylpropyl)-4-oxoquinazoline-7-carboxamide (CID 46284386) is 2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-N,3-bis(2-methylpropyl)-4-oxoquinazoline-7-carboxamide.
What is the SMILES notation for 2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-N,3-bis(2-methylpropyl)-4-oxoquinazoline-7-carboxamide?
The canonical SMILES for 2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-N,3-bis(2-methylpropyl)-4-oxoquinazoline-7-carboxamide is Cc1ccc(C(=O)CSc2nc3cc(C(=O)NCC(C)C)ccc3c(=O)n2CC(C)C)cc1.
What is the InChIKey of 2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-N,3-bis(2-methylpropyl)-4-oxoquinazoline-7-carboxamide?
The InChIKey is INYGISBNPBXTGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O3S/c1-16(2)13-27-24(31)20-10-11-21-22(12-20)28-26(29(25(21)32)14-17(3)4)33-15-23(30)19-8-6-18(5)7-9-19/h6-12,16-17H,13-15H2,1-5H3,(H,27,31).
What are the key properties of 2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-N,3-bis(2-methylpropyl)-4-oxoquinazoline-7-carboxamide?
2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-N,3-bis(2-methylpropyl)-4-oxoquinazoline-7-carboxamide has a molecular weight of 465.62 g/mol, XLogP of 4.72, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-N,3-bis(2-methylpropyl)-4-oxoquinazoline-7-carboxamide is sourced from PubChem (CID 46284386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).