(2S)-2-hydroxy-1-[(3R)-3-hydroxy-3-methylpyrrolidin-1-yl]-2-[5-[2-(6-methoxy-2-methylquinazolin-4-yl)sulfanylacetyl]thiophen-2-yl]propan-1-one

C24H27N3O5S2 — CID 178131047

About (2S)-2-hydroxy-1-[(3R)-3-hydroxy-3-methylpyrrolidin-1-yl]-2-[5-[2-(6-methoxy-2-methylquinazolin-4-yl)sulfanylacetyl]thiophen-2-yl]propan-1-one

(2S)-2-hydroxy-1-[(3R)-3-hydroxy-3-methylpyrrolidin-1-yl]-2-[5-[2-(6-methoxy-2-methylquinazolin-4-yl)sulfanylacetyl]thiophen-2-yl]propan-1-one (PubChem CID 178131047) has the molecular formula C24H27N3O5S2 and a molecular weight of 501.63 g/mol. Its IUPAC name is (2S)-2-hydroxy-1-[(3R)-3-hydroxy-3-methylpyrrolidin-1-yl]-2-[5-[2-(6-methoxy-2-methylquinazolin-4-yl)sulfanylacetyl]thiophen-2-yl]propan-1-one.

Molecular Properties

• Compound Name: (2S)-2-hydroxy-1-[(3R)-3-hydroxy-3-methylpyrrolidin-1-yl]-2-[5-[2-(6-methoxy-2-methylquinazolin-4-yl)sulfanylacetyl]thiophen-2-yl]propan-1-one
• PubChem CID: 178131047
• Molecular Formula: C24H27N3O5S2
• Molecular Weight: 501.63 g/mol
• Exact Mass: 501.14
• IUPAC Name: (2S)-2-hydroxy-1-[(3R)-3-hydroxy-3-methylpyrrolidin-1-yl]-2-[5-[2-(6-methoxy-2-methylquinazolin-4-yl)sulfanylacetyl]thiophen-2-yl]propan-1-one
• SMILES: COc1ccc2nc(C)nc(SCC(=O)c3ccc([C@@](C)(O)C(=O)N4CC[C@@](C)(O)C4)s3)c2c1
• InChI: InChI=1S/C24H27N3O5S2/c1-14-25-17-6-5-15(32-4)11-16(17)21(26-14)33-12-18(28)19-7-8-20(34-19)24(3,31)22(29)27-10-9-23(2,30)13-27/h5-8,11,30-31H,9-10,12-13H2,1-4H3/t23-,24-/m1/s1
• InChIKey: OQKGKZJUIIEQNB-DNQXCXABSA-N
• XLogP: 3.17
• TPSA: 112.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.63
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-1-[(3R)-3-hydroxy-3-methylpyrrolidin-1-yl]-2-[5-[2-(6-methoxy-2-methylquinazolin-4-yl)sulfanylacetyl]thiophen-2-yl]propan-1-one?

The IUPAC name of (2S)-2-hydroxy-1-[(3R)-3-hydroxy-3-methylpyrrolidin-1-yl]-2-[5-[2-(6-methoxy-2-methylquinazolin-4-yl)sulfanylacetyl]thiophen-2-yl]propan-1-one (CID 178131047) is (2S)-2-hydroxy-1-[(3R)-3-hydroxy-3-methylpyrrolidin-1-yl]-2-[5-[2-(6-methoxy-2-methylquinazolin-4-yl)sulfanylacetyl]thiophen-2-yl]propan-1-one.

What is the SMILES notation for (2S)-2-hydroxy-1-[(3R)-3-hydroxy-3-methylpyrrolidin-1-yl]-2-[5-[2-(6-methoxy-2-methylquinazolin-4-yl)sulfanylacetyl]thiophen-2-yl]propan-1-one?

The canonical SMILES for (2S)-2-hydroxy-1-[(3R)-3-hydroxy-3-methylpyrrolidin-1-yl]-2-[5-[2-(6-methoxy-2-methylquinazolin-4-yl)sulfanylacetyl]thiophen-2-yl]propan-1-one is COc1ccc2nc(C)nc(SCC(=O)c3ccc([C@@](C)(O)C(=O)N4CC[C@@](C)(O)C4)s3)c2c1.

What is the InChIKey of (2S)-2-hydroxy-1-[(3R)-3-hydroxy-3-methylpyrrolidin-1-yl]-2-[5-[2-(6-methoxy-2-methylquinazolin-4-yl)sulfanylacetyl]thiophen-2-yl]propan-1-one?

The InChIKey is OQKGKZJUIIEQNB-DNQXCXABSA-N. The full InChI is InChI=1S/C24H27N3O5S2/c1-14-25-17-6-5-15(32-4)11-16(17)21(26-14)33-12-18(28)19-7-8-20(34-19)24(3,31)22(29)27-10-9-23(2,30)13-27/h5-8,11,30-31H,9-10,12-13H2,1-4H3/t23-,24-/m1/s1.

What are the key properties of (2S)-2-hydroxy-1-[(3R)-3-hydroxy-3-methylpyrrolidin-1-yl]-2-[5-[2-(6-methoxy-2-methylquinazolin-4-yl)sulfanylacetyl]thiophen-2-yl]propan-1-one?

(2S)-2-hydroxy-1-[(3R)-3-hydroxy-3-methylpyrrolidin-1-yl]-2-[5-[2-(6-methoxy-2-methylquinazolin-4-yl)sulfanylacetyl]thiophen-2-yl]propan-1-one has a molecular weight of 501.63 g/mol, XLogP of 3.17, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-hydroxy-1-[(3R)-3-hydroxy-3-methylpyrrolidin-1-yl]-2-[5-[2-(6-methoxy-2-methylquinazolin-4-yl)sulfanylacetyl]thiophen-2-yl]propan-1-one is sourced from PubChem (CID 178131047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).