2-[7-chloro-4-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanyl-N-(2-thiophen-2-ylethyl)acetamide

C21H22ClN3O3S2 — CID 40880767

About 2-[7-chloro-4-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanyl-N-(2-thiophen-2-ylethyl)acetamide

2-[7-chloro-4-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanyl-N-(2-thiophen-2-ylethyl)acetamide (PubChem CID 40880767) has the molecular formula C21H22ClN3O3S2 and a molecular weight of 464.01 g/mol. Its IUPAC name is 2-[7-chloro-4-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanyl-N-(2-thiophen-2-ylethyl)acetamide.

Molecular Properties

• Compound Name: 2-[7-chloro-4-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanyl-N-(2-thiophen-2-ylethyl)acetamide
• PubChem CID: 40880767
• Molecular Formula: C21H22ClN3O3S2
• Molecular Weight: 464.01 g/mol
• Exact Mass: 463.08
• IUPAC Name: 2-[7-chloro-4-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanyl-N-(2-thiophen-2-ylethyl)acetamide
• SMILES: O=C(CSc1nc2cc(Cl)ccc2c(=O)n1C[C@H]1CCCO1)NCCc1cccs1
• InChI: InChI=1S/C21H22ClN3O3S2/c22-14-5-6-17-18(11-14)24-21(25(20(17)27)12-15-3-1-9-28-15)30-13-19(26)23-8-7-16-4-2-10-29-16/h2,4-6,10-11,15H,1,3,7-9,12-13H2,(H,23,26)/t15-/m1/s1
• InChIKey: DDFZOPUUNDUPOS-OAHLLOKOSA-N
• XLogP: 3.74
• TPSA: 73.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.01
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[7-chloro-4-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanyl-N-(2-thiophen-2-ylethyl)acetamide?

The IUPAC name of 2-[7-chloro-4-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanyl-N-(2-thiophen-2-ylethyl)acetamide (CID 40880767) is 2-[7-chloro-4-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanyl-N-(2-thiophen-2-ylethyl)acetamide.

What is the SMILES notation for 2-[7-chloro-4-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanyl-N-(2-thiophen-2-ylethyl)acetamide?

The canonical SMILES for 2-[7-chloro-4-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanyl-N-(2-thiophen-2-ylethyl)acetamide is O=C(CSc1nc2cc(Cl)ccc2c(=O)n1C[C@H]1CCCO1)NCCc1cccs1.

What is the InChIKey of 2-[7-chloro-4-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanyl-N-(2-thiophen-2-ylethyl)acetamide?

The InChIKey is DDFZOPUUNDUPOS-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H22ClN3O3S2/c22-14-5-6-17-18(11-14)24-21(25(20(17)27)12-15-3-1-9-28-15)30-13-19(26)23-8-7-16-4-2-10-29-16/h2,4-6,10-11,15H,1,3,7-9,12-13H2,(H,23,26)/t15-/m1/s1.

What are the key properties of 2-[7-chloro-4-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanyl-N-(2-thiophen-2-ylethyl)acetamide?

2-[7-chloro-4-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanyl-N-(2-thiophen-2-ylethyl)acetamide has a molecular weight of 464.01 g/mol, XLogP of 3.74, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-chloro-4-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanyl-N-(2-thiophen-2-ylethyl)acetamide is sourced from PubChem (CID 40880767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).