7-[[4-[2-[benzoyl(sulfinato)amino]phenyl]phenyl]methyl]-2-ethoxycarbonyl-6-ethyl-4-methyl-1,4-dihydropyrrolo[2,3-d]pyrimidine

C32H31N4O5S- — CID 54237333

About 7-[[4-[2-[benzoyl(sulfinato)amino]phenyl]phenyl]methyl]-2-ethoxycarbonyl-6-ethyl-4-methyl-1,4-dihydropyrrolo[2,3-d]pyrimidine

7-[[4-[2-[benzoyl(sulfinato)amino]phenyl]phenyl]methyl]-2-ethoxycarbonyl-6-ethyl-4-methyl-1,4-dihydropyrrolo[2,3-d]pyrimidine (PubChem CID 54237333) has the molecular formula C32H31N4O5S- and a molecular weight of 583.69 g/mol. Its IUPAC name is 7-[[4-[2-[benzoyl(sulfinato)amino]phenyl]phenyl]methyl]-2-ethoxycarbonyl-6-ethyl-4-methyl-1,4-dihydropyrrolo[2,3-d]pyrimidine.

Molecular Properties

• Compound Name: 7-[[4-[2-[benzoyl(sulfinato)amino]phenyl]phenyl]methyl]-2-ethoxycarbonyl-6-ethyl-4-methyl-1,4-dihydropyrrolo[2,3-d]pyrimidine
• PubChem CID: 54237333
• Molecular Formula: C32H31N4O5S-
• Molecular Weight: 583.69 g/mol
• Exact Mass: 583.20
• IUPAC Name: 7-[[4-[2-[benzoyl(sulfinato)amino]phenyl]phenyl]methyl]-2-ethoxycarbonyl-6-ethyl-4-methyl-1,4-dihydropyrrolo[2,3-d]pyrimidine
• SMILES: CCOC(=O)C1=NC(C)c2cc(CC)n(Cc3ccc(-c4ccccc4N(C(=O)c4ccccc4)S(=O)[O-])cc3)c2N1
• InChI: InChI=1S/C32H32N4O5S/c1-4-25-19-27-21(3)33-29(32(38)41-5-2)34-30(27)35(25)20-22-15-17-23(18-16-22)26-13-9-10-14-28(26)36(42(39)40)31(37)24-11-7-6-8-12-24/h6-19,21H,4-5,20H2,1-3H3,(H,33,34)(H,39,40)/p-1
• InChIKey: QSLHTIACQMJFOH-UHFFFAOYSA-M
• XLogP: 5.65
• TPSA: 116.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.69
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[[4-[2-[benzoyl(sulfinato)amino]phenyl]phenyl]methyl]-2-ethoxycarbonyl-6-ethyl-4-methyl-1,4-dihydropyrrolo[2,3-d]pyrimidine?

The IUPAC name of 7-[[4-[2-[benzoyl(sulfinato)amino]phenyl]phenyl]methyl]-2-ethoxycarbonyl-6-ethyl-4-methyl-1,4-dihydropyrrolo[2,3-d]pyrimidine (CID 54237333) is 7-[[4-[2-[benzoyl(sulfinato)amino]phenyl]phenyl]methyl]-2-ethoxycarbonyl-6-ethyl-4-methyl-1,4-dihydropyrrolo[2,3-d]pyrimidine.

What is the SMILES notation for 7-[[4-[2-[benzoyl(sulfinato)amino]phenyl]phenyl]methyl]-2-ethoxycarbonyl-6-ethyl-4-methyl-1,4-dihydropyrrolo[2,3-d]pyrimidine?

The canonical SMILES for 7-[[4-[2-[benzoyl(sulfinato)amino]phenyl]phenyl]methyl]-2-ethoxycarbonyl-6-ethyl-4-methyl-1,4-dihydropyrrolo[2,3-d]pyrimidine is CCOC(=O)C1=NC(C)c2cc(CC)n(Cc3ccc(-c4ccccc4N(C(=O)c4ccccc4)S(=O)[O-])cc3)c2N1.

What is the InChIKey of 7-[[4-[2-[benzoyl(sulfinato)amino]phenyl]phenyl]methyl]-2-ethoxycarbonyl-6-ethyl-4-methyl-1,4-dihydropyrrolo[2,3-d]pyrimidine?

The InChIKey is QSLHTIACQMJFOH-UHFFFAOYSA-M. The full InChI is InChI=1S/C32H32N4O5S/c1-4-25-19-27-21(3)33-29(32(38)41-5-2)34-30(27)35(25)20-22-15-17-23(18-16-22)26-13-9-10-14-28(26)36(42(39)40)31(37)24-11-7-6-8-12-24/h6-19,21H,4-5,20H2,1-3H3,(H,33,34)(H,39,40)/p-1.

What are the key properties of 7-[[4-[2-[benzoyl(sulfinato)amino]phenyl]phenyl]methyl]-2-ethoxycarbonyl-6-ethyl-4-methyl-1,4-dihydropyrrolo[2,3-d]pyrimidine?

7-[[4-[2-[benzoyl(sulfinato)amino]phenyl]phenyl]methyl]-2-ethoxycarbonyl-6-ethyl-4-methyl-1,4-dihydropyrrolo[2,3-d]pyrimidine has a molecular weight of 583.69 g/mol, XLogP of 5.65, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[4-[2-[benzoyl(sulfinato)amino]phenyl]phenyl]methyl]-2-ethoxycarbonyl-6-ethyl-4-methyl-1,4-dihydropyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 54237333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).