5-[[(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl]amino]-2-ethoxy-N,N-dimethylbenzenesulfonamide

C20H26N4O4S2 — CID 25473491

About 5-[[(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl]amino]-2-ethoxy-N,N-dimethylbenzenesulfonamide

5-[[(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl]amino]-2-ethoxy-N,N-dimethylbenzenesulfonamide (PubChem CID 25473491) has the molecular formula C20H26N4O4S2 and a molecular weight of 450.59 g/mol. Its IUPAC name is 5-[[(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl]amino]-2-ethoxy-N,N-dimethylbenzenesulfonamide.

Molecular Properties

• Compound Name: 5-[[(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl]amino]-2-ethoxy-N,N-dimethylbenzenesulfonamide
• PubChem CID: 25473491
• Molecular Formula: C20H26N4O4S2
• Molecular Weight: 450.59 g/mol
• Exact Mass: 450.14
• IUPAC Name: 5-[[(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl]amino]-2-ethoxy-N,N-dimethylbenzenesulfonamide
• SMILES: CCOc1ccc(N[C@H](C)c2nc3sc(C)c(C)c3c(=O)[nH]2)cc1S(=O)(=O)N(C)C
• InChI: InChI=1S/C20H26N4O4S2/c1-7-28-15-9-8-14(10-16(15)30(26,27)24(5)6)21-12(3)18-22-19(25)17-11(2)13(4)29-20(17)23-18/h8-10,12,21H,7H2,1-6H3,(H,22,23,25)/t12-/m1/s1
• InChIKey: BCBRKVNKSDGGHT-GFCCVEGCSA-N
• XLogP: 3.42
• TPSA: 104.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.59
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl]amino]-2-ethoxy-N,N-dimethylbenzenesulfonamide?

The IUPAC name of 5-[[(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl]amino]-2-ethoxy-N,N-dimethylbenzenesulfonamide (CID 25473491) is 5-[[(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl]amino]-2-ethoxy-N,N-dimethylbenzenesulfonamide.

What is the SMILES notation for 5-[[(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl]amino]-2-ethoxy-N,N-dimethylbenzenesulfonamide?

The canonical SMILES for 5-[[(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl]amino]-2-ethoxy-N,N-dimethylbenzenesulfonamide is CCOc1ccc(N[C@H](C)c2nc3sc(C)c(C)c3c(=O)[nH]2)cc1S(=O)(=O)N(C)C.

What is the InChIKey of 5-[[(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl]amino]-2-ethoxy-N,N-dimethylbenzenesulfonamide?

The InChIKey is BCBRKVNKSDGGHT-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H26N4O4S2/c1-7-28-15-9-8-14(10-16(15)30(26,27)24(5)6)21-12(3)18-22-19(25)17-11(2)13(4)29-20(17)23-18/h8-10,12,21H,7H2,1-6H3,(H,22,23,25)/t12-/m1/s1.

What are the key properties of 5-[[(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl]amino]-2-ethoxy-N,N-dimethylbenzenesulfonamide?

5-[[(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl]amino]-2-ethoxy-N,N-dimethylbenzenesulfonamide has a molecular weight of 450.59 g/mol, XLogP of 3.42, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl]amino]-2-ethoxy-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 25473491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).