2-[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-3-(4-methoxyphenyl)-4-oxo-N-propan-2-ylquinazoline-7-carboxamide

C30H31N3O4S — CID 46284311

About 2-[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-3-(4-methoxyphenyl)-4-oxo-N-propan-2-ylquinazoline-7-carboxamide

2-[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-3-(4-methoxyphenyl)-4-oxo-N-propan-2-ylquinazoline-7-carboxamide (PubChem CID 46284311) has the molecular formula C30H31N3O4S and a molecular weight of 529.66 g/mol. Its IUPAC name is 2-[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-3-(4-methoxyphenyl)-4-oxo-N-propan-2-ylquinazoline-7-carboxamide.

Molecular Properties

• Compound Name: 2-[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-3-(4-methoxyphenyl)-4-oxo-N-propan-2-ylquinazoline-7-carboxamide
• PubChem CID: 46284311
• Molecular Formula: C30H31N3O4S
• Molecular Weight: 529.66 g/mol
• Exact Mass: 529.20
• IUPAC Name: 2-[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-3-(4-methoxyphenyl)-4-oxo-N-propan-2-ylquinazoline-7-carboxamide
• SMILES: COc1ccc(-n2c(SC(C)C(=O)c3ccc(C)c(C)c3)nc3cc(C(=O)NC(C)C)ccc3c2=O)cc1
• InChI: InChI=1S/C30H31N3O4S/c1-17(2)31-28(35)22-9-14-25-26(16-22)32-30(33(29(25)36)23-10-12-24(37-6)13-11-23)38-20(5)27(34)21-8-7-18(3)19(4)15-21/h7-17,20H,1-6H3,(H,31,35)
• InChIKey: XLGDRVMQLXOEIZ-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 90.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.66
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-3-(4-methoxyphenyl)-4-oxo-N-propan-2-ylquinazoline-7-carboxamide?

The IUPAC name of 2-[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-3-(4-methoxyphenyl)-4-oxo-N-propan-2-ylquinazoline-7-carboxamide (CID 46284311) is 2-[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-3-(4-methoxyphenyl)-4-oxo-N-propan-2-ylquinazoline-7-carboxamide.

What is the SMILES notation for 2-[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-3-(4-methoxyphenyl)-4-oxo-N-propan-2-ylquinazoline-7-carboxamide?

The canonical SMILES for 2-[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-3-(4-methoxyphenyl)-4-oxo-N-propan-2-ylquinazoline-7-carboxamide is COc1ccc(-n2c(SC(C)C(=O)c3ccc(C)c(C)c3)nc3cc(C(=O)NC(C)C)ccc3c2=O)cc1.

What is the InChIKey of 2-[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-3-(4-methoxyphenyl)-4-oxo-N-propan-2-ylquinazoline-7-carboxamide?

The InChIKey is XLGDRVMQLXOEIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O4S/c1-17(2)31-28(35)22-9-14-25-26(16-22)32-30(33(29(25)36)23-10-12-24(37-6)13-11-23)38-20(5)27(34)21-8-7-18(3)19(4)15-21/h7-17,20H,1-6H3,(H,31,35).

What are the key properties of 2-[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-3-(4-methoxyphenyl)-4-oxo-N-propan-2-ylquinazoline-7-carboxamide?

2-[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-3-(4-methoxyphenyl)-4-oxo-N-propan-2-ylquinazoline-7-carboxamide has a molecular weight of 529.66 g/mol, XLogP of 5.51, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-3-(4-methoxyphenyl)-4-oxo-N-propan-2-ylquinazoline-7-carboxamide is sourced from PubChem (CID 46284311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).