(2S)-2-[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanyl-N,N-di(propan-2-yl)propanamide

C22H31N3O3S — CID 8550901

About (2S)-2-[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanyl-N,N-di(propan-2-yl)propanamide

(2S)-2-[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanyl-N,N-di(propan-2-yl)propanamide (PubChem CID 8550901) has the molecular formula C22H31N3O3S and a molecular weight of 417.58 g/mol. Its IUPAC name is (2S)-2-[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanyl-N,N-di(propan-2-yl)propanamide.

Molecular Properties

• Compound Name: (2S)-2-[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanyl-N,N-di(propan-2-yl)propanamide
• PubChem CID: 8550901
• Molecular Formula: C22H31N3O3S
• Molecular Weight: 417.58 g/mol
• Exact Mass: 417.21
• IUPAC Name: (2S)-2-[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanyl-N,N-di(propan-2-yl)propanamide
• SMILES: CC(C)N(C(=O)[C@H](C)Sc1nc2ccccc2c(=O)n1C[C@H]1CCCO1)C(C)C
• InChI: InChI=1S/C22H31N3O3S/c1-14(2)25(15(3)4)20(26)16(5)29-22-23-19-11-7-6-10-18(19)21(27)24(22)13-17-9-8-12-28-17/h6-7,10-11,14-17H,8-9,12-13H2,1-5H3/t16-,17+/m0/s1
• InChIKey: AOKQDDNDMFJSRY-DLBZAZTESA-N
• XLogP: 3.70
• TPSA: 64.43 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.58
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanyl-N,N-di(propan-2-yl)propanamide?

The IUPAC name of (2S)-2-[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanyl-N,N-di(propan-2-yl)propanamide (CID 8550901) is (2S)-2-[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanyl-N,N-di(propan-2-yl)propanamide.

What is the SMILES notation for (2S)-2-[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanyl-N,N-di(propan-2-yl)propanamide?

The canonical SMILES for (2S)-2-[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanyl-N,N-di(propan-2-yl)propanamide is CC(C)N(C(=O)[C@H](C)Sc1nc2ccccc2c(=O)n1C[C@H]1CCCO1)C(C)C.

What is the InChIKey of (2S)-2-[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanyl-N,N-di(propan-2-yl)propanamide?

The InChIKey is AOKQDDNDMFJSRY-DLBZAZTESA-N. The full InChI is InChI=1S/C22H31N3O3S/c1-14(2)25(15(3)4)20(26)16(5)29-22-23-19-11-7-6-10-18(19)21(27)24(22)13-17-9-8-12-28-17/h6-7,10-11,14-17H,8-9,12-13H2,1-5H3/t16-,17+/m0/s1.

What are the key properties of (2S)-2-[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanyl-N,N-di(propan-2-yl)propanamide?

(2S)-2-[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanyl-N,N-di(propan-2-yl)propanamide has a molecular weight of 417.58 g/mol, XLogP of 3.70, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanyl-N,N-di(propan-2-yl)propanamide is sourced from PubChem (CID 8550901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).