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

C22H22ClN3O4S — CID 1155474

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

N-(5-chloro-2-methoxyphenyl)-2-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylacetamide (PubChem CID 1155474) has the molecular formula C22H22ClN3O4S and a molecular weight of 459.96 g/mol. Its IUPAC name is N-(5-chloro-2-methoxyphenyl)-2-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylacetamide.

Molecular Properties

• Compound Name: N-(5-chloro-2-methoxyphenyl)-2-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylacetamide
• PubChem CID: 1155474
• Molecular Formula: C22H22ClN3O4S
• Molecular Weight: 459.96 g/mol
• Exact Mass: 459.10
• IUPAC Name: N-(5-chloro-2-methoxyphenyl)-2-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylacetamide
• SMILES: COc1ccc(Cl)cc1NC(=O)CSc1nc2ccccc2c(=O)n1C[C@@H]1CCCO1
• InChI: InChI=1S/C22H22ClN3O4S/c1-29-19-9-8-14(23)11-18(19)24-20(27)13-31-22-25-17-7-3-2-6-16(17)21(28)26(22)12-15-5-4-10-30-15/h2-3,6-9,11,15H,4-5,10,12-13H2,1H3,(H,24,27)/t15-/m0/s1
• InChIKey: FIYAUMIWSYPXEU-HNNXBMFYSA-N
• XLogP: 3.97
• TPSA: 82.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.96
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-(5-chloro-2-methoxyphenyl)-2-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylacetamide (CID 1155474) is N-(5-chloro-2-methoxyphenyl)-2-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylacetamide.

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

The canonical SMILES for N-(5-chloro-2-methoxyphenyl)-2-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylacetamide is COc1ccc(Cl)cc1NC(=O)CSc1nc2ccccc2c(=O)n1C[C@@H]1CCCO1.

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

The InChIKey is FIYAUMIWSYPXEU-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H22ClN3O4S/c1-29-19-9-8-14(23)11-18(19)24-20(27)13-31-22-25-17-7-3-2-6-16(17)21(28)26(22)12-15-5-4-10-30-15/h2-3,6-9,11,15H,4-5,10,12-13H2,1H3,(H,24,27)/t15-/m0/s1.

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

N-(5-chloro-2-methoxyphenyl)-2-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylacetamide has a molecular weight of 459.96 g/mol, XLogP of 3.97, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-chloro-2-methoxyphenyl)-2-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylacetamide is sourced from PubChem (CID 1155474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).