2-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide

C27H25N3O4S — CID 41001240

About 2-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide

2-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide (PubChem CID 41001240) has the molecular formula C27H25N3O4S and a molecular weight of 487.58 g/mol. Its IUPAC name is 2-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide
• PubChem CID: 41001240
• Molecular Formula: C27H25N3O4S
• Molecular Weight: 487.58 g/mol
• Exact Mass: 487.16
• IUPAC Name: 2-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide
• SMILES: COc1ccccc1-n1c(SCC(=O)N[C@H](Cc2ccccc2)C(C)=O)nc2ccccc2c1=O
• InChI: InChI=1S/C27H25N3O4S/c1-18(31)22(16-19-10-4-3-5-11-19)28-25(32)17-35-27-29-21-13-7-6-12-20(21)26(33)30(27)23-14-8-9-15-24(23)34-2/h3-15,22H,16-17H2,1-2H3,(H,28,32)/t22-/m1/s1
• InChIKey: VPUPILXTCVJEMP-JOCHJYFZSA-N
• XLogP: 3.80
• TPSA: 90.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.58
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide?

The IUPAC name of 2-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide (CID 41001240) is 2-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide.

What is the SMILES notation for 2-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide?

The canonical SMILES for 2-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide is COc1ccccc1-n1c(SCC(=O)N[C@H](Cc2ccccc2)C(C)=O)nc2ccccc2c1=O.

What is the InChIKey of 2-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide?

The InChIKey is VPUPILXTCVJEMP-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H25N3O4S/c1-18(31)22(16-19-10-4-3-5-11-19)28-25(32)17-35-27-29-21-13-7-6-12-20(21)26(33)30(27)23-14-8-9-15-24(23)34-2/h3-15,22H,16-17H2,1-2H3,(H,28,32)/t22-/m1/s1.

What are the key properties of 2-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide?

2-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide has a molecular weight of 487.58 g/mol, XLogP of 3.80, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide is sourced from PubChem (CID 41001240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).