1-(1,3-benzodioxol-5-ylmethyl)-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-ethoxypropyl)thiourea

C26H31N3O6S — CID 3177196

About 1-(1,3-benzodioxol-5-ylmethyl)-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-ethoxypropyl)thiourea

1-(1,3-benzodioxol-5-ylmethyl)-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-ethoxypropyl)thiourea (PubChem CID 3177196) has the molecular formula C26H31N3O6S and a molecular weight of 513.62 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-ethoxypropyl)thiourea.

Molecular Properties

• Compound Name: 1-(1,3-benzodioxol-5-ylmethyl)-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-ethoxypropyl)thiourea
• PubChem CID: 3177196
• Molecular Formula: C26H31N3O6S
• Molecular Weight: 513.62 g/mol
• Exact Mass: 513.19
• IUPAC Name: 1-(1,3-benzodioxol-5-ylmethyl)-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-ethoxypropyl)thiourea
• SMILES: CCOCCCNC(=S)N(Cc1ccc2c(c1)OCO2)Cc1cc2cc(OC)c(OC)cc2[nH]c1=O
• InChI: InChI=1S/C26H31N3O6S/c1-4-33-9-5-8-27-26(36)29(14-17-6-7-21-24(10-17)35-16-34-21)15-19-11-18-12-22(31-2)23(32-3)13-20(18)28-25(19)30/h6-7,10-13H,4-5,8-9,14-16H2,1-3H3,(H,27,36)(H,28,30)
• InChIKey: OJPHTWHNOTYQDB-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 94.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.62
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-ethoxypropyl)thiourea?

The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-ethoxypropyl)thiourea (CID 3177196) is 1-(1,3-benzodioxol-5-ylmethyl)-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-ethoxypropyl)thiourea.

What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-ethoxypropyl)thiourea?

The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-ethoxypropyl)thiourea is CCOCCCNC(=S)N(Cc1ccc2c(c1)OCO2)Cc1cc2cc(OC)c(OC)cc2[nH]c1=O.

What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-ethoxypropyl)thiourea?

The InChIKey is OJPHTWHNOTYQDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O6S/c1-4-33-9-5-8-27-26(36)29(14-17-6-7-21-24(10-17)35-16-34-21)15-19-11-18-12-22(31-2)23(32-3)13-20(18)28-25(19)30/h6-7,10-13H,4-5,8-9,14-16H2,1-3H3,(H,27,36)(H,28,30).

What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-ethoxypropyl)thiourea?

1-(1,3-benzodioxol-5-ylmethyl)-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-ethoxypropyl)thiourea has a molecular weight of 513.62 g/mol, XLogP of 3.58, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,3-benzodioxol-5-ylmethyl)-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-ethoxypropyl)thiourea is sourced from PubChem (CID 3177196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).