(2S)-N-(5-chloro-2-methoxyphenyl)-2-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylpropanamide

C23H24ClN3O4S — CID 2650525

About (2S)-N-(5-chloro-2-methoxyphenyl)-2-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylpropanamide

(2S)-N-(5-chloro-2-methoxyphenyl)-2-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylpropanamide (PubChem CID 2650525) has the molecular formula C23H24ClN3O4S and a molecular weight of 473.98 g/mol. Its IUPAC name is (2S)-N-(5-chloro-2-methoxyphenyl)-2-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylpropanamide.

Molecular Properties

• Compound Name: (2S)-N-(5-chloro-2-methoxyphenyl)-2-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylpropanamide
• PubChem CID: 2650525
• Molecular Formula: C23H24ClN3O4S
• Molecular Weight: 473.98 g/mol
• Exact Mass: 473.12
• IUPAC Name: (2S)-N-(5-chloro-2-methoxyphenyl)-2-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylpropanamide
• SMILES: COc1ccc(Cl)cc1NC(=O)[C@H](C)Sc1nc2ccccc2c(=O)n1C[C@@H]1CCCO1
• InChI: InChI=1S/C23H24ClN3O4S/c1-14(21(28)25-19-12-15(24)9-10-20(19)30-2)32-23-26-18-8-4-3-7-17(18)22(29)27(23)13-16-6-5-11-31-16/h3-4,7-10,12,14,16H,5-6,11,13H2,1-2H3,(H,25,28)/t14-,16-/m0/s1
• InChIKey: PXBYKZPHXTXLRB-HOCLYGCPSA-N
• XLogP: 4.36
• TPSA: 82.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.98
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(5-chloro-2-methoxyphenyl)-2-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylpropanamide?

The IUPAC name of (2S)-N-(5-chloro-2-methoxyphenyl)-2-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylpropanamide (CID 2650525) is (2S)-N-(5-chloro-2-methoxyphenyl)-2-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylpropanamide.

What is the SMILES notation for (2S)-N-(5-chloro-2-methoxyphenyl)-2-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylpropanamide?

The canonical SMILES for (2S)-N-(5-chloro-2-methoxyphenyl)-2-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylpropanamide is COc1ccc(Cl)cc1NC(=O)[C@H](C)Sc1nc2ccccc2c(=O)n1C[C@@H]1CCCO1.

What is the InChIKey of (2S)-N-(5-chloro-2-methoxyphenyl)-2-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylpropanamide?

The InChIKey is PXBYKZPHXTXLRB-HOCLYGCPSA-N. The full InChI is InChI=1S/C23H24ClN3O4S/c1-14(21(28)25-19-12-15(24)9-10-20(19)30-2)32-23-26-18-8-4-3-7-17(18)22(29)27(23)13-16-6-5-11-31-16/h3-4,7-10,12,14,16H,5-6,11,13H2,1-2H3,(H,25,28)/t14-,16-/m0/s1.

What are the key properties of (2S)-N-(5-chloro-2-methoxyphenyl)-2-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylpropanamide?

(2S)-N-(5-chloro-2-methoxyphenyl)-2-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylpropanamide has a molecular weight of 473.98 g/mol, XLogP of 4.36, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-(5-chloro-2-methoxyphenyl)-2-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylpropanamide is sourced from PubChem (CID 2650525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).