2-[3-[(4-methoxyphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(1H-1,2,4-triazol-5-yl)acetamide

C20H18N6O3S — CID 46397007

About 2-[3-[(4-methoxyphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(1H-1,2,4-triazol-5-yl)acetamide

2-[3-[(4-methoxyphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(1H-1,2,4-triazol-5-yl)acetamide (PubChem CID 46397007) has the molecular formula C20H18N6O3S and a molecular weight of 422.47 g/mol. Its IUPAC name is 2-[3-[(4-methoxyphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(1H-1,2,4-triazol-5-yl)acetamide.

Molecular Properties

• Compound Name: 2-[3-[(4-methoxyphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(1H-1,2,4-triazol-5-yl)acetamide
• PubChem CID: 46397007
• Molecular Formula: C20H18N6O3S
• Molecular Weight: 422.47 g/mol
• Exact Mass: 422.12
• IUPAC Name: 2-[3-[(4-methoxyphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(1H-1,2,4-triazol-5-yl)acetamide
• SMILES: COc1ccc(Cn2c(SCC(=O)Nc3ncn[nH]3)nc3ccccc3c2=O)cc1
• InChI: InChI=1S/C20H18N6O3S/c1-29-14-8-6-13(7-9-14)10-26-18(28)15-4-2-3-5-16(15)23-20(26)30-11-17(27)24-19-21-12-22-25-19/h2-9,12H,10-11H2,1H3,(H2,21,22,24,25,27)
• InChIKey: BMBKQZWMMIDDSI-UHFFFAOYSA-N
• XLogP: 2.30
• TPSA: 114.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.47
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-methoxyphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(1H-1,2,4-triazol-5-yl)acetamide?

The IUPAC name of 2-[3-[(4-methoxyphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(1H-1,2,4-triazol-5-yl)acetamide (CID 46397007) is 2-[3-[(4-methoxyphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(1H-1,2,4-triazol-5-yl)acetamide.

What is the SMILES notation for 2-[3-[(4-methoxyphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(1H-1,2,4-triazol-5-yl)acetamide?

The canonical SMILES for 2-[3-[(4-methoxyphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(1H-1,2,4-triazol-5-yl)acetamide is COc1ccc(Cn2c(SCC(=O)Nc3ncn[nH]3)nc3ccccc3c2=O)cc1.

What is the InChIKey of 2-[3-[(4-methoxyphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(1H-1,2,4-triazol-5-yl)acetamide?

The InChIKey is BMBKQZWMMIDDSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6O3S/c1-29-14-8-6-13(7-9-14)10-26-18(28)15-4-2-3-5-16(15)23-20(26)30-11-17(27)24-19-21-12-22-25-19/h2-9,12H,10-11H2,1H3,(H2,21,22,24,25,27).

What are the key properties of 2-[3-[(4-methoxyphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(1H-1,2,4-triazol-5-yl)acetamide?

2-[3-[(4-methoxyphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(1H-1,2,4-triazol-5-yl)acetamide has a molecular weight of 422.47 g/mol, XLogP of 2.30, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(4-methoxyphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(1H-1,2,4-triazol-5-yl)acetamide is sourced from PubChem (CID 46397007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).