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

C26H31N3O4S — CID 92864856

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

2-[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-3-(2-methoxyethyl)-4-oxo-N-propan-2-ylquinazoline-7-carboxamide (PubChem CID 92864856) has the molecular formula C26H31N3O4S and a molecular weight of 481.62 g/mol. Its IUPAC name is 2-[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-3-(2-methoxyethyl)-4-oxo-N-propan-2-ylquinazoline-7-carboxamide.

Molecular Properties

• Compound Name: 2-[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-3-(2-methoxyethyl)-4-oxo-N-propan-2-ylquinazoline-7-carboxamide
• PubChem CID: 92864856
• Molecular Formula: C26H31N3O4S
• Molecular Weight: 481.62 g/mol
• Exact Mass: 481.20
• IUPAC Name: 2-[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-3-(2-methoxyethyl)-4-oxo-N-propan-2-ylquinazoline-7-carboxamide
• SMILES: COCCn1c(S[C@H](C)C(=O)c2ccc(C)c(C)c2)nc2cc(C(=O)NC(C)C)ccc2c1=O
• InChI: InChI=1S/C26H31N3O4S/c1-15(2)27-24(31)20-9-10-21-22(14-20)28-26(29(25(21)32)11-12-33-6)34-18(5)23(30)19-8-7-16(3)17(4)13-19/h7-10,13-15,18H,11-12H2,1-6H3,(H,27,31)/t18-/m1/s1
• InChIKey: JZZBADWKSLTZFK-GOSISDBHSA-N
• XLogP: 4.16
• TPSA: 90.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.62
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-3-(2-methoxyethyl)-4-oxo-N-propan-2-ylquinazoline-7-carboxamide (CID 92864856) is 2-[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-3-(2-methoxyethyl)-4-oxo-N-propan-2-ylquinazoline-7-carboxamide.

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

The canonical SMILES for 2-[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-3-(2-methoxyethyl)-4-oxo-N-propan-2-ylquinazoline-7-carboxamide is COCCn1c(S[C@H](C)C(=O)c2ccc(C)c(C)c2)nc2cc(C(=O)NC(C)C)ccc2c1=O.

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

The InChIKey is JZZBADWKSLTZFK-GOSISDBHSA-N. The full InChI is InChI=1S/C26H31N3O4S/c1-15(2)27-24(31)20-9-10-21-22(14-20)28-26(29(25(21)32)11-12-33-6)34-18(5)23(30)19-8-7-16(3)17(4)13-19/h7-10,13-15,18H,11-12H2,1-6H3,(H,27,31)/t18-/m1/s1.

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

2-[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-3-(2-methoxyethyl)-4-oxo-N-propan-2-ylquinazoline-7-carboxamide has a molecular weight of 481.62 g/mol, XLogP of 4.16, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-3-(2-methoxyethyl)-4-oxo-N-propan-2-ylquinazoline-7-carboxamide is sourced from PubChem (CID 92864856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).