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

C27H27N3O6S — CID 3175600

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

3-[2-(3,4-dimethoxyphenyl)ethyl]-1-(furan-2-ylmethyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea (PubChem CID 3175600) has the molecular formula C27H27N3O6S and a molecular weight of 521.60 g/mol. Its IUPAC name is 3-[2-(3,4-dimethoxyphenyl)ethyl]-1-(furan-2-ylmethyl)-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-(furan-2-ylmethyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea
• PubChem CID: 3175600
• Molecular Formula: C27H27N3O6S
• Molecular Weight: 521.60 g/mol
• Exact Mass: 521.16
• IUPAC Name: 3-[2-(3,4-dimethoxyphenyl)ethyl]-1-(furan-2-ylmethyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea
• SMILES: COc1ccc(CCNC(=S)N(Cc2ccco2)Cc2cc3cc4c(cc3[nH]c2=O)OCO4)cc1OC
• InChI: InChI=1S/C27H27N3O6S/c1-32-22-6-5-17(10-23(22)33-2)7-8-28-27(37)30(15-20-4-3-9-34-20)14-19-11-18-12-24-25(36-16-35-24)13-21(18)29-26(19)31/h3-6,9-13H,7-8,14-16H2,1-2H3,(H,28,37)(H,29,31)
• InChIKey: XBVMNZWQWGNGPV-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 98.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.60
LogP ≤ 5	3.99
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-(furan-2-ylmethyl)-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-(furan-2-ylmethyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea (CID 3175600) is 3-[2-(3,4-dimethoxyphenyl)ethyl]-1-(furan-2-ylmethyl)-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-(furan-2-ylmethyl)-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-(furan-2-ylmethyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea is COc1ccc(CCNC(=S)N(Cc2ccco2)Cc2cc3cc4c(cc3[nH]c2=O)OCO4)cc1OC.

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

The InChIKey is XBVMNZWQWGNGPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O6S/c1-32-22-6-5-17(10-23(22)33-2)7-8-28-27(37)30(15-20-4-3-9-34-20)14-19-11-18-12-24-25(36-16-35-24)13-21(18)29-26(19)31/h3-6,9-13H,7-8,14-16H2,1-2H3,(H,28,37)(H,29,31).

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

3-[2-(3,4-dimethoxyphenyl)ethyl]-1-(furan-2-ylmethyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea has a molecular weight of 521.60 g/mol, XLogP of 3.99, 9 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-(furan-2-ylmethyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea is sourced from PubChem (CID 3175600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).