methyl 2-[4-oxo-2-[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl]sulfanylquinazolin-3-yl]acetate

C18H22N4O5S — CID 9309898

About methyl 2-[4-oxo-2-[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl]sulfanylquinazolin-3-yl]acetate

methyl 2-[4-oxo-2-[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl]sulfanylquinazolin-3-yl]acetate (PubChem CID 9309898) has the molecular formula C18H22N4O5S and a molecular weight of 406.46 g/mol. Its IUPAC name is methyl 2-[4-oxo-2-[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl]sulfanylquinazolin-3-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[4-oxo-2-[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl]sulfanylquinazolin-3-yl]acetate
• PubChem CID: 9309898
• Molecular Formula: C18H22N4O5S
• Molecular Weight: 406.46 g/mol
• Exact Mass: 406.13
• IUPAC Name: methyl 2-[4-oxo-2-[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl]sulfanylquinazolin-3-yl]acetate
• SMILES: COC(=O)Cn1c(S[C@@H](C)C(=O)NC(=O)NC(C)C)nc2ccccc2c1=O
• InChI: InChI=1S/C18H22N4O5S/c1-10(2)19-17(26)21-15(24)11(3)28-18-20-13-8-6-5-7-12(13)16(25)22(18)9-14(23)27-4/h5-8,10-11H,9H2,1-4H3,(H2,19,21,24,26)/t11-/m0/s1
• InChIKey: IMVMXDXMGXOSAO-NSHDSACASA-N
• XLogP: 1.28
• TPSA: 119.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.46
LogP ≤ 5	1.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-oxo-2-[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl]sulfanylquinazolin-3-yl]acetate?

The IUPAC name of methyl 2-[4-oxo-2-[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl]sulfanylquinazolin-3-yl]acetate (CID 9309898) is methyl 2-[4-oxo-2-[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl]sulfanylquinazolin-3-yl]acetate.

What is the SMILES notation for methyl 2-[4-oxo-2-[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl]sulfanylquinazolin-3-yl]acetate?

The canonical SMILES for methyl 2-[4-oxo-2-[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl]sulfanylquinazolin-3-yl]acetate is COC(=O)Cn1c(S[C@@H](C)C(=O)NC(=O)NC(C)C)nc2ccccc2c1=O.

What is the InChIKey of methyl 2-[4-oxo-2-[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl]sulfanylquinazolin-3-yl]acetate?

The InChIKey is IMVMXDXMGXOSAO-NSHDSACASA-N. The full InChI is InChI=1S/C18H22N4O5S/c1-10(2)19-17(26)21-15(24)11(3)28-18-20-13-8-6-5-7-12(13)16(25)22(18)9-14(23)27-4/h5-8,10-11H,9H2,1-4H3,(H2,19,21,24,26)/t11-/m0/s1.

What are the key properties of methyl 2-[4-oxo-2-[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl]sulfanylquinazolin-3-yl]acetate?

methyl 2-[4-oxo-2-[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl]sulfanylquinazolin-3-yl]acetate has a molecular weight of 406.46 g/mol, XLogP of 1.28, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-oxo-2-[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl]sulfanylquinazolin-3-yl]acetate is sourced from PubChem (CID 9309898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).