(2S)-2-hydroxy-2-[5-[2-(6-methoxy-2-methylquinazolin-4-yl)sulfanylacetyl]thiophen-2-yl]-N-(pyridin-3-ylmethyl)propanamide

C25H24N4O4S2 — CID 178131011

About (2S)-2-hydroxy-2-[5-[2-(6-methoxy-2-methylquinazolin-4-yl)sulfanylacetyl]thiophen-2-yl]-N-(pyridin-3-ylmethyl)propanamide

(2S)-2-hydroxy-2-[5-[2-(6-methoxy-2-methylquinazolin-4-yl)sulfanylacetyl]thiophen-2-yl]-N-(pyridin-3-ylmethyl)propanamide (PubChem CID 178131011) has the molecular formula C25H24N4O4S2 and a molecular weight of 508.63 g/mol. Its IUPAC name is (2S)-2-hydroxy-2-[5-[2-(6-methoxy-2-methylquinazolin-4-yl)sulfanylacetyl]thiophen-2-yl]-N-(pyridin-3-ylmethyl)propanamide.

Molecular Properties

• Compound Name: (2S)-2-hydroxy-2-[5-[2-(6-methoxy-2-methylquinazolin-4-yl)sulfanylacetyl]thiophen-2-yl]-N-(pyridin-3-ylmethyl)propanamide
• PubChem CID: 178131011
• Molecular Formula: C25H24N4O4S2
• Molecular Weight: 508.63 g/mol
• Exact Mass: 508.12
• IUPAC Name: (2S)-2-hydroxy-2-[5-[2-(6-methoxy-2-methylquinazolin-4-yl)sulfanylacetyl]thiophen-2-yl]-N-(pyridin-3-ylmethyl)propanamide
• SMILES: COc1ccc2nc(C)nc(SCC(=O)c3ccc([C@@](C)(O)C(=O)NCc4cccnc4)s3)c2c1
• InChI: InChI=1S/C25H24N4O4S2/c1-15-28-19-7-6-17(33-3)11-18(19)23(29-15)34-14-20(30)21-8-9-22(35-21)25(2,32)24(31)27-13-16-5-4-10-26-12-16/h4-12,32H,13-14H2,1-3H3,(H,27,31)/t25-/m1/s1
• InChIKey: XPCBMMPHVALFTD-RUZDIDTESA-N
• XLogP: 3.90
• TPSA: 114.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.63
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-2-[5-[2-(6-methoxy-2-methylquinazolin-4-yl)sulfanylacetyl]thiophen-2-yl]-N-(pyridin-3-ylmethyl)propanamide?

The IUPAC name of (2S)-2-hydroxy-2-[5-[2-(6-methoxy-2-methylquinazolin-4-yl)sulfanylacetyl]thiophen-2-yl]-N-(pyridin-3-ylmethyl)propanamide (CID 178131011) is (2S)-2-hydroxy-2-[5-[2-(6-methoxy-2-methylquinazolin-4-yl)sulfanylacetyl]thiophen-2-yl]-N-(pyridin-3-ylmethyl)propanamide.

What is the SMILES notation for (2S)-2-hydroxy-2-[5-[2-(6-methoxy-2-methylquinazolin-4-yl)sulfanylacetyl]thiophen-2-yl]-N-(pyridin-3-ylmethyl)propanamide?

The canonical SMILES for (2S)-2-hydroxy-2-[5-[2-(6-methoxy-2-methylquinazolin-4-yl)sulfanylacetyl]thiophen-2-yl]-N-(pyridin-3-ylmethyl)propanamide is COc1ccc2nc(C)nc(SCC(=O)c3ccc([C@@](C)(O)C(=O)NCc4cccnc4)s3)c2c1.

What is the InChIKey of (2S)-2-hydroxy-2-[5-[2-(6-methoxy-2-methylquinazolin-4-yl)sulfanylacetyl]thiophen-2-yl]-N-(pyridin-3-ylmethyl)propanamide?

The InChIKey is XPCBMMPHVALFTD-RUZDIDTESA-N. The full InChI is InChI=1S/C25H24N4O4S2/c1-15-28-19-7-6-17(33-3)11-18(19)23(29-15)34-14-20(30)21-8-9-22(35-21)25(2,32)24(31)27-13-16-5-4-10-26-12-16/h4-12,32H,13-14H2,1-3H3,(H,27,31)/t25-/m1/s1.

What are the key properties of (2S)-2-hydroxy-2-[5-[2-(6-methoxy-2-methylquinazolin-4-yl)sulfanylacetyl]thiophen-2-yl]-N-(pyridin-3-ylmethyl)propanamide?

(2S)-2-hydroxy-2-[5-[2-(6-methoxy-2-methylquinazolin-4-yl)sulfanylacetyl]thiophen-2-yl]-N-(pyridin-3-ylmethyl)propanamide has a molecular weight of 508.63 g/mol, XLogP of 3.90, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-hydroxy-2-[5-[2-(6-methoxy-2-methylquinazolin-4-yl)sulfanylacetyl]thiophen-2-yl]-N-(pyridin-3-ylmethyl)propanamide is sourced from PubChem (CID 178131011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).