2-[7-chloro-3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(2S)-3-methylbutan-2-yl]acetamide

C20H22ClN3O3S — CID 7558522

About 2-[7-chloro-3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(2S)-3-methylbutan-2-yl]acetamide

2-[7-chloro-3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(2S)-3-methylbutan-2-yl]acetamide (PubChem CID 7558522) has the molecular formula C20H22ClN3O3S and a molecular weight of 419.93 g/mol. Its IUPAC name is 2-[7-chloro-3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(2S)-3-methylbutan-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[7-chloro-3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(2S)-3-methylbutan-2-yl]acetamide
• PubChem CID: 7558522
• Molecular Formula: C20H22ClN3O3S
• Molecular Weight: 419.93 g/mol
• Exact Mass: 419.11
• IUPAC Name: 2-[7-chloro-3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(2S)-3-methylbutan-2-yl]acetamide
• SMILES: CC(C)[C@H](C)NC(=O)CSc1nc2cc(Cl)ccc2c(=O)n1Cc1ccco1
• InChI: InChI=1S/C20H22ClN3O3S/c1-12(2)13(3)22-18(25)11-28-20-23-17-9-14(21)6-7-16(17)19(26)24(20)10-15-5-4-8-27-15/h4-9,12-13H,10-11H2,1-3H3,(H,22,25)/t13-/m0/s1
• InChIKey: NLQAQQZOLXCDOE-ZDUSSCGKSA-N
• XLogP: 3.94
• TPSA: 77.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.93
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[7-chloro-3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(2S)-3-methylbutan-2-yl]acetamide?

The IUPAC name of 2-[7-chloro-3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(2S)-3-methylbutan-2-yl]acetamide (CID 7558522) is 2-[7-chloro-3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(2S)-3-methylbutan-2-yl]acetamide.

What is the SMILES notation for 2-[7-chloro-3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(2S)-3-methylbutan-2-yl]acetamide?

The canonical SMILES for 2-[7-chloro-3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(2S)-3-methylbutan-2-yl]acetamide is CC(C)[C@H](C)NC(=O)CSc1nc2cc(Cl)ccc2c(=O)n1Cc1ccco1.

What is the InChIKey of 2-[7-chloro-3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(2S)-3-methylbutan-2-yl]acetamide?

The InChIKey is NLQAQQZOLXCDOE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H22ClN3O3S/c1-12(2)13(3)22-18(25)11-28-20-23-17-9-14(21)6-7-16(17)19(26)24(20)10-15-5-4-8-27-15/h4-9,12-13H,10-11H2,1-3H3,(H,22,25)/t13-/m0/s1.

What are the key properties of 2-[7-chloro-3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(2S)-3-methylbutan-2-yl]acetamide?

2-[7-chloro-3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(2S)-3-methylbutan-2-yl]acetamide has a molecular weight of 419.93 g/mol, XLogP of 3.94, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-chloro-3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(2S)-3-methylbutan-2-yl]acetamide is sourced from PubChem (CID 7558522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).