2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1-methoxypropan-2-yl)acetamide

C19H26ClN3O3S — CID 42971675

About 2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1-methoxypropan-2-yl)acetamide

2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1-methoxypropan-2-yl)acetamide (PubChem CID 42971675) has the molecular formula C19H26ClN3O3S and a molecular weight of 411.96 g/mol. Its IUPAC name is 2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1-methoxypropan-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1-methoxypropan-2-yl)acetamide
• PubChem CID: 42971675
• Molecular Formula: C19H26ClN3O3S
• Molecular Weight: 411.96 g/mol
• Exact Mass: 411.14
• IUPAC Name: 2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1-methoxypropan-2-yl)acetamide
• SMILES: COCC(C)NC(=O)CSc1nc2cc(Cl)ccc2c(=O)n1CCC(C)C
• InChI: InChI=1S/C19H26ClN3O3S/c1-12(2)7-8-23-18(25)15-6-5-14(20)9-16(15)22-19(23)27-11-17(24)21-13(3)10-26-4/h5-6,9,12-13H,7-8,10-11H2,1-4H3,(H,21,24)
• InChIKey: MMKNBTNDFNBGEW-UHFFFAOYSA-N
• XLogP: 3.34
• TPSA: 73.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.96
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1-methoxypropan-2-yl)acetamide?

The IUPAC name of 2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1-methoxypropan-2-yl)acetamide (CID 42971675) is 2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1-methoxypropan-2-yl)acetamide.

What is the SMILES notation for 2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1-methoxypropan-2-yl)acetamide?

The canonical SMILES for 2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1-methoxypropan-2-yl)acetamide is COCC(C)NC(=O)CSc1nc2cc(Cl)ccc2c(=O)n1CCC(C)C.

What is the InChIKey of 2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1-methoxypropan-2-yl)acetamide?

The InChIKey is MMKNBTNDFNBGEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClN3O3S/c1-12(2)7-8-23-18(25)15-6-5-14(20)9-16(15)22-19(23)27-11-17(24)21-13(3)10-26-4/h5-6,9,12-13H,7-8,10-11H2,1-4H3,(H,21,24).

What are the key properties of 2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1-methoxypropan-2-yl)acetamide?

2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1-methoxypropan-2-yl)acetamide has a molecular weight of 411.96 g/mol, XLogP of 3.34, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1-methoxypropan-2-yl)acetamide is sourced from PubChem (CID 42971675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).