1-[[1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-2-nitroethenyl]amino]-3-(1-methoxy-2,3-dihydroinden-1-yl)propan-2-ol

C25H36N4O5S — CID 70430264

About 1-[[1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-2-nitroethenyl]amino]-3-(1-methoxy-2,3-dihydroinden-1-yl)propan-2-ol

1-[[1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-2-nitroethenyl]amino]-3-(1-methoxy-2,3-dihydroinden-1-yl)propan-2-ol (PubChem CID 70430264) has the molecular formula C25H36N4O5S and a molecular weight of 504.65 g/mol. Its IUPAC name is 1-[[1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-2-nitroethenyl]amino]-3-(1-methoxy-2,3-dihydroinden-1-yl)propan-2-ol.

Molecular Properties

• Compound Name: 1-[[1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-2-nitroethenyl]amino]-3-(1-methoxy-2,3-dihydroinden-1-yl)propan-2-ol
• PubChem CID: 70430264
• Molecular Formula: C25H36N4O5S
• Molecular Weight: 504.65 g/mol
• Exact Mass: 504.24
• IUPAC Name: 1-[[1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-2-nitroethenyl]amino]-3-(1-methoxy-2,3-dihydroinden-1-yl)propan-2-ol
• SMILES: COC1(CC(O)CNC(=C[N+](=O)[O-])NCCSCc2ccc(CN(C)C)o2)CCc2ccccc21
• InChI: InChI=1S/C25H36N4O5S/c1-28(2)16-21-8-9-22(34-21)18-35-13-12-26-24(17-29(31)32)27-15-20(30)14-25(33-3)11-10-19-6-4-5-7-23(19)25/h4-9,17,20,26-27,30H,10-16,18H2,1-3H3
• InChIKey: DAKFQHZDAXGXIK-UHFFFAOYSA-N
• XLogP: 3.07
• TPSA: 113.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.65
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-2-nitroethenyl]amino]-3-(1-methoxy-2,3-dihydroinden-1-yl)propan-2-ol?

The IUPAC name of 1-[[1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-2-nitroethenyl]amino]-3-(1-methoxy-2,3-dihydroinden-1-yl)propan-2-ol (CID 70430264) is 1-[[1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-2-nitroethenyl]amino]-3-(1-methoxy-2,3-dihydroinden-1-yl)propan-2-ol.

What is the SMILES notation for 1-[[1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-2-nitroethenyl]amino]-3-(1-methoxy-2,3-dihydroinden-1-yl)propan-2-ol?

The canonical SMILES for 1-[[1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-2-nitroethenyl]amino]-3-(1-methoxy-2,3-dihydroinden-1-yl)propan-2-ol is COC1(CC(O)CNC(=C[N+](=O)[O-])NCCSCc2ccc(CN(C)C)o2)CCc2ccccc21.

What is the InChIKey of 1-[[1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-2-nitroethenyl]amino]-3-(1-methoxy-2,3-dihydroinden-1-yl)propan-2-ol?

The InChIKey is DAKFQHZDAXGXIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4O5S/c1-28(2)16-21-8-9-22(34-21)18-35-13-12-26-24(17-29(31)32)27-15-20(30)14-25(33-3)11-10-19-6-4-5-7-23(19)25/h4-9,17,20,26-27,30H,10-16,18H2,1-3H3.

What are the key properties of 1-[[1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-2-nitroethenyl]amino]-3-(1-methoxy-2,3-dihydroinden-1-yl)propan-2-ol?

1-[[1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-2-nitroethenyl]amino]-3-(1-methoxy-2,3-dihydroinden-1-yl)propan-2-ol has a molecular weight of 504.65 g/mol, XLogP of 3.07, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-2-nitroethenyl]amino]-3-(1-methoxy-2,3-dihydroinden-1-yl)propan-2-ol is sourced from PubChem (CID 70430264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).