3-[2-(3,4-dimethoxyphenyl)ethyl]-1-[2-(dimethylamino)ethyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea

C26H32N4O5S — CID 3175950

About 3-[2-(3,4-dimethoxyphenyl)ethyl]-1-[2-(dimethylamino)ethyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea

3-[2-(3,4-dimethoxyphenyl)ethyl]-1-[2-(dimethylamino)ethyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea (PubChem CID 3175950) has the molecular formula C26H32N4O5S and a molecular weight of 512.63 g/mol. Its IUPAC name is 3-[2-(3,4-dimethoxyphenyl)ethyl]-1-[2-(dimethylamino)ethyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea.

Molecular Properties

• Compound Name: 3-[2-(3,4-dimethoxyphenyl)ethyl]-1-[2-(dimethylamino)ethyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea
• PubChem CID: 3175950
• Molecular Formula: C26H32N4O5S
• Molecular Weight: 512.63 g/mol
• Exact Mass: 512.21
• IUPAC Name: 3-[2-(3,4-dimethoxyphenyl)ethyl]-1-[2-(dimethylamino)ethyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea
• SMILES: COc1ccc(CCNC(=S)N(CCN(C)C)Cc2cc3cc4c(cc3[nH]c2=O)OCO4)cc1OC
• InChI: InChI=1S/C26H32N4O5S/c1-29(2)9-10-30(26(36)27-8-7-17-5-6-21(32-3)22(11-17)33-4)15-19-12-18-13-23-24(35-16-34-23)14-20(18)28-25(19)31/h5-6,11-14H,7-10,15-16H2,1-4H3,(H,27,36)(H,28,31)
• InChIKey: PFTYTRPNPPJZQZ-UHFFFAOYSA-N
• XLogP: 2.75
• TPSA: 88.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.63
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,4-dimethoxyphenyl)ethyl]-1-[2-(dimethylamino)ethyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea?

The IUPAC name of 3-[2-(3,4-dimethoxyphenyl)ethyl]-1-[2-(dimethylamino)ethyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea (CID 3175950) is 3-[2-(3,4-dimethoxyphenyl)ethyl]-1-[2-(dimethylamino)ethyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea.

What is the SMILES notation for 3-[2-(3,4-dimethoxyphenyl)ethyl]-1-[2-(dimethylamino)ethyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea?

The canonical SMILES for 3-[2-(3,4-dimethoxyphenyl)ethyl]-1-[2-(dimethylamino)ethyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea is COc1ccc(CCNC(=S)N(CCN(C)C)Cc2cc3cc4c(cc3[nH]c2=O)OCO4)cc1OC.

What is the InChIKey of 3-[2-(3,4-dimethoxyphenyl)ethyl]-1-[2-(dimethylamino)ethyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea?

The InChIKey is PFTYTRPNPPJZQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O5S/c1-29(2)9-10-30(26(36)27-8-7-17-5-6-21(32-3)22(11-17)33-4)15-19-12-18-13-23-24(35-16-34-23)14-20(18)28-25(19)31/h5-6,11-14H,7-10,15-16H2,1-4H3,(H,27,36)(H,28,31).

What are the key properties of 3-[2-(3,4-dimethoxyphenyl)ethyl]-1-[2-(dimethylamino)ethyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea?

3-[2-(3,4-dimethoxyphenyl)ethyl]-1-[2-(dimethylamino)ethyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea has a molecular weight of 512.63 g/mol, XLogP of 2.75, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(3,4-dimethoxyphenyl)ethyl]-1-[2-(dimethylamino)ethyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea is sourced from PubChem (CID 3175950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).