5-[5-[2-(dimethylamino)ethylamino]sulfanyl-1-benzofuran-2-yl]imidazolidine-2,4-dione;5-methoxy-2-methyl-1,8-dihydrocyclohepta[c]pyrrol-3-one

C26H31N5O5S — CID 143989999

About 5-[5-[2-(dimethylamino)ethylamino]sulfanyl-1-benzofuran-2-yl]imidazolidine-2,4-dione;5-methoxy-2-methyl-1,8-dihydrocyclohepta[c]pyrrol-3-one

5-[5-[2-(dimethylamino)ethylamino]sulfanyl-1-benzofuran-2-yl]imidazolidine-2,4-dione;5-methoxy-2-methyl-1,8-dihydrocyclohepta[c]pyrrol-3-one (PubChem CID 143989999) has the molecular formula C26H31N5O5S and a molecular weight of 525.63 g/mol. Its IUPAC name is 5-[5-[2-(dimethylamino)ethylamino]sulfanyl-1-benzofuran-2-yl]imidazolidine-2,4-dione;5-methoxy-2-methyl-1,8-dihydrocyclohepta[c]pyrrol-3-one.

Molecular Properties

• Compound Name: 5-[5-[2-(dimethylamino)ethylamino]sulfanyl-1-benzofuran-2-yl]imidazolidine-2,4-dione;5-methoxy-2-methyl-1,8-dihydrocyclohepta[c]pyrrol-3-one
• PubChem CID: 143989999
• Molecular Formula: C26H31N5O5S
• Molecular Weight: 525.63 g/mol
• Exact Mass: 525.20
• IUPAC Name: 5-[5-[2-(dimethylamino)ethylamino]sulfanyl-1-benzofuran-2-yl]imidazolidine-2,4-dione;5-methoxy-2-methyl-1,8-dihydrocyclohepta[c]pyrrol-3-one
• SMILES: CN(C)CCNSc1ccc2oc(C3NC(=O)NC3=O)cc2c1.COC1=CC2=C(CC=C1)CN(C)C2=O
• InChI: InChI=1S/C15H18N4O3S.C11H13NO2/c1-19(2)6-5-16-23-10-3-4-11-9(7-10)8-12(22-11)13-14(20)18-15(21)17-13;1-12-7-8-4-3-5-9(14-2)6-10(8)11(12)13/h3-4,7-8,13,16H,5-6H2,1-2H3,(H2,17,18,20,21);3,5-6H,4,7H2,1-2H3
• InChIKey: KGMCRAOPDFHLKB-UHFFFAOYSA-N
• XLogP: 2.72
• TPSA: 116.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.63
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[5-[2-(dimethylamino)ethylamino]sulfanyl-1-benzofuran-2-yl]imidazolidine-2,4-dione;5-methoxy-2-methyl-1,8-dihydrocyclohepta[c]pyrrol-3-one?

The IUPAC name of 5-[5-[2-(dimethylamino)ethylamino]sulfanyl-1-benzofuran-2-yl]imidazolidine-2,4-dione;5-methoxy-2-methyl-1,8-dihydrocyclohepta[c]pyrrol-3-one (CID 143989999) is 5-[5-[2-(dimethylamino)ethylamino]sulfanyl-1-benzofuran-2-yl]imidazolidine-2,4-dione;5-methoxy-2-methyl-1,8-dihydrocyclohepta[c]pyrrol-3-one.

What is the SMILES notation for 5-[5-[2-(dimethylamino)ethylamino]sulfanyl-1-benzofuran-2-yl]imidazolidine-2,4-dione;5-methoxy-2-methyl-1,8-dihydrocyclohepta[c]pyrrol-3-one?

The canonical SMILES for 5-[5-[2-(dimethylamino)ethylamino]sulfanyl-1-benzofuran-2-yl]imidazolidine-2,4-dione;5-methoxy-2-methyl-1,8-dihydrocyclohepta[c]pyrrol-3-one is CN(C)CCNSc1ccc2oc(C3NC(=O)NC3=O)cc2c1.COC1=CC2=C(CC=C1)CN(C)C2=O.

What is the InChIKey of 5-[5-[2-(dimethylamino)ethylamino]sulfanyl-1-benzofuran-2-yl]imidazolidine-2,4-dione;5-methoxy-2-methyl-1,8-dihydrocyclohepta[c]pyrrol-3-one?

The InChIKey is KGMCRAOPDFHLKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O3S.C11H13NO2/c1-19(2)6-5-16-23-10-3-4-11-9(7-10)8-12(22-11)13-14(20)18-15(21)17-13;1-12-7-8-4-3-5-9(14-2)6-10(8)11(12)13/h3-4,7-8,13,16H,5-6H2,1-2H3,(H2,17,18,20,21);3,5-6H,4,7H2,1-2H3.

What are the key properties of 5-[5-[2-(dimethylamino)ethylamino]sulfanyl-1-benzofuran-2-yl]imidazolidine-2,4-dione;5-methoxy-2-methyl-1,8-dihydrocyclohepta[c]pyrrol-3-one?

5-[5-[2-(dimethylamino)ethylamino]sulfanyl-1-benzofuran-2-yl]imidazolidine-2,4-dione;5-methoxy-2-methyl-1,8-dihydrocyclohepta[c]pyrrol-3-one has a molecular weight of 525.63 g/mol, XLogP of 2.72, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[2-(dimethylamino)ethylamino]sulfanyl-1-benzofuran-2-yl]imidazolidine-2,4-dione;5-methoxy-2-methyl-1,8-dihydrocyclohepta[c]pyrrol-3-one is sourced from PubChem (CID 143989999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).