methyl 3-[[4-[[3-butyl-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]sulfamoyl]thiophene-2-carboxylate

C29H28FN5O6S2 — CID 10077689

About methyl 3-[[4-[[3-butyl-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]sulfamoyl]thiophene-2-carboxylate

methyl 3-[[4-[[3-butyl-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]sulfamoyl]thiophene-2-carboxylate (PubChem CID 10077689) has the molecular formula C29H28FN5O6S2 and a molecular weight of 625.70 g/mol. Its IUPAC name is methyl 3-[[4-[[3-butyl-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]sulfamoyl]thiophene-2-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[[4-[[3-butyl-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]sulfamoyl]thiophene-2-carboxylate
• PubChem CID: 10077689
• Molecular Formula: C29H28FN5O6S2
• Molecular Weight: 625.70 g/mol
• Exact Mass: 625.15
• IUPAC Name: methyl 3-[[4-[[3-butyl-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]sulfamoyl]thiophene-2-carboxylate
• SMILES: CCCCn1c(=O)n(Cc2ccccc2F)c(=O)c2[nH]c(Cc3ccc(NS(=O)(=O)c4ccsc4C(=O)OC)cc3)nc21
• InChI: InChI=1S/C29H28FN5O6S2/c1-3-4-14-34-26-24(27(36)35(29(34)38)17-19-7-5-6-8-21(19)30)31-23(32-26)16-18-9-11-20(12-10-18)33-43(39,40)22-13-15-42-25(22)28(37)41-2/h5-13,15,33H,3-4,14,16-17H2,1-2H3,(H,31,32)
• InChIKey: RVTURBHBIAURCT-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 145.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	625.70
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-[[3-butyl-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]sulfamoyl]thiophene-2-carboxylate?

The IUPAC name of methyl 3-[[4-[[3-butyl-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]sulfamoyl]thiophene-2-carboxylate (CID 10077689) is methyl 3-[[4-[[3-butyl-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]sulfamoyl]thiophene-2-carboxylate.

What is the SMILES notation for methyl 3-[[4-[[3-butyl-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]sulfamoyl]thiophene-2-carboxylate?

The canonical SMILES for methyl 3-[[4-[[3-butyl-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]sulfamoyl]thiophene-2-carboxylate is CCCCn1c(=O)n(Cc2ccccc2F)c(=O)c2[nH]c(Cc3ccc(NS(=O)(=O)c4ccsc4C(=O)OC)cc3)nc21.

What is the InChIKey of methyl 3-[[4-[[3-butyl-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]sulfamoyl]thiophene-2-carboxylate?

The InChIKey is RVTURBHBIAURCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN5O6S2/c1-3-4-14-34-26-24(27(36)35(29(34)38)17-19-7-5-6-8-21(19)30)31-23(32-26)16-18-9-11-20(12-10-18)33-43(39,40)22-13-15-42-25(22)28(37)41-2/h5-13,15,33H,3-4,14,16-17H2,1-2H3,(H,31,32).

What are the key properties of methyl 3-[[4-[[3-butyl-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]sulfamoyl]thiophene-2-carboxylate?

methyl 3-[[4-[[3-butyl-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]sulfamoyl]thiophene-2-carboxylate has a molecular weight of 625.70 g/mol, XLogP of 4.11, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[4-[[3-butyl-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]sulfamoyl]thiophene-2-carboxylate is sourced from PubChem (CID 10077689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).