4-[2-[[2-(morpholin-4-ium-4-ylmethyl)-5-phenylthieno[2,3-d]pyrimidin-4-yl]amino]ethyl]benzenesulfonamide

C25H28N5O3S2+ — CID 2099789

About 4-[2-[[2-(morpholin-4-ium-4-ylmethyl)-5-phenylthieno[2,3-d]pyrimidin-4-yl]amino]ethyl]benzenesulfonamide

4-[2-[[2-(morpholin-4-ium-4-ylmethyl)-5-phenylthieno[2,3-d]pyrimidin-4-yl]amino]ethyl]benzenesulfonamide (PubChem CID 2099789) has the molecular formula C25H28N5O3S2+ and a molecular weight of 510.67 g/mol. Its IUPAC name is 4-[2-[[2-(morpholin-4-ium-4-ylmethyl)-5-phenylthieno[2,3-d]pyrimidin-4-yl]amino]ethyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[2-[[2-(morpholin-4-ium-4-ylmethyl)-5-phenylthieno[2,3-d]pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
• PubChem CID: 2099789
• Molecular Formula: C25H28N5O3S2+
• Molecular Weight: 510.67 g/mol
• Exact Mass: 510.16
• IUPAC Name: 4-[2-[[2-(morpholin-4-ium-4-ylmethyl)-5-phenylthieno[2,3-d]pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
• SMILES: NS(=O)(=O)c1ccc(CCNc2nc(C[NH+]3CCOCC3)nc3scc(-c4ccccc4)c23)cc1
• InChI: InChI=1S/C25H27N5O3S2/c26-35(31,32)20-8-6-18(7-9-20)10-11-27-24-23-21(19-4-2-1-3-5-19)17-34-25(23)29-22(28-24)16-30-12-14-33-15-13-30/h1-9,17H,10-16H2,(H2,26,31,32)(H,27,28,29)/p+1
• InChIKey: JFGXUKREORFEHK-UHFFFAOYSA-O
• XLogP: 2.08
• TPSA: 111.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.67
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[2-(morpholin-4-ium-4-ylmethyl)-5-phenylthieno[2,3-d]pyrimidin-4-yl]amino]ethyl]benzenesulfonamide?

The IUPAC name of 4-[2-[[2-(morpholin-4-ium-4-ylmethyl)-5-phenylthieno[2,3-d]pyrimidin-4-yl]amino]ethyl]benzenesulfonamide (CID 2099789) is 4-[2-[[2-(morpholin-4-ium-4-ylmethyl)-5-phenylthieno[2,3-d]pyrimidin-4-yl]amino]ethyl]benzenesulfonamide.

What is the SMILES notation for 4-[2-[[2-(morpholin-4-ium-4-ylmethyl)-5-phenylthieno[2,3-d]pyrimidin-4-yl]amino]ethyl]benzenesulfonamide?

The canonical SMILES for 4-[2-[[2-(morpholin-4-ium-4-ylmethyl)-5-phenylthieno[2,3-d]pyrimidin-4-yl]amino]ethyl]benzenesulfonamide is NS(=O)(=O)c1ccc(CCNc2nc(C[NH+]3CCOCC3)nc3scc(-c4ccccc4)c23)cc1.

What is the InChIKey of 4-[2-[[2-(morpholin-4-ium-4-ylmethyl)-5-phenylthieno[2,3-d]pyrimidin-4-yl]amino]ethyl]benzenesulfonamide?

The InChIKey is JFGXUKREORFEHK-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H27N5O3S2/c26-35(31,32)20-8-6-18(7-9-20)10-11-27-24-23-21(19-4-2-1-3-5-19)17-34-25(23)29-22(28-24)16-30-12-14-33-15-13-30/h1-9,17H,10-16H2,(H2,26,31,32)(H,27,28,29)/p+1.

What are the key properties of 4-[2-[[2-(morpholin-4-ium-4-ylmethyl)-5-phenylthieno[2,3-d]pyrimidin-4-yl]amino]ethyl]benzenesulfonamide?

4-[2-[[2-(morpholin-4-ium-4-ylmethyl)-5-phenylthieno[2,3-d]pyrimidin-4-yl]amino]ethyl]benzenesulfonamide has a molecular weight of 510.67 g/mol, XLogP of 2.08, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[2-(morpholin-4-ium-4-ylmethyl)-5-phenylthieno[2,3-d]pyrimidin-4-yl]amino]ethyl]benzenesulfonamide is sourced from PubChem (CID 2099789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).