1-[4,5-dimethoxy-2-(pyrrolidine-1-carbonyl)phenyl]-3-[2-(dimethylamino)-2-thiophen-2-ylethyl]urea

C22H30N4O4S — CID 51115354

About 1-[4,5-dimethoxy-2-(pyrrolidine-1-carbonyl)phenyl]-3-[2-(dimethylamino)-2-thiophen-2-ylethyl]urea

1-[4,5-dimethoxy-2-(pyrrolidine-1-carbonyl)phenyl]-3-[2-(dimethylamino)-2-thiophen-2-ylethyl]urea (PubChem CID 51115354) has the molecular formula C22H30N4O4S and a molecular weight of 446.57 g/mol. Its IUPAC name is 1-[4,5-dimethoxy-2-(pyrrolidine-1-carbonyl)phenyl]-3-[2-(dimethylamino)-2-thiophen-2-ylethyl]urea.

Molecular Properties

• Compound Name: 1-[4,5-dimethoxy-2-(pyrrolidine-1-carbonyl)phenyl]-3-[2-(dimethylamino)-2-thiophen-2-ylethyl]urea
• PubChem CID: 51115354
• Molecular Formula: C22H30N4O4S
• Molecular Weight: 446.57 g/mol
• Exact Mass: 446.20
• IUPAC Name: 1-[4,5-dimethoxy-2-(pyrrolidine-1-carbonyl)phenyl]-3-[2-(dimethylamino)-2-thiophen-2-ylethyl]urea
• SMILES: COc1cc(NC(=O)NCC(c2cccs2)N(C)C)c(C(=O)N2CCCC2)cc1OC
• InChI: InChI=1S/C22H30N4O4S/c1-25(2)17(20-8-7-11-31-20)14-23-22(28)24-16-13-19(30-4)18(29-3)12-15(16)21(27)26-9-5-6-10-26/h7-8,11-13,17H,5-6,9-10,14H2,1-4H3,(H2,23,24,28)
• InChIKey: JTLQKUAUTSSTJQ-UHFFFAOYSA-N
• XLogP: 3.43
• TPSA: 83.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.57
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4,5-dimethoxy-2-(pyrrolidine-1-carbonyl)phenyl]-3-[2-(dimethylamino)-2-thiophen-2-ylethyl]urea?

The IUPAC name of 1-[4,5-dimethoxy-2-(pyrrolidine-1-carbonyl)phenyl]-3-[2-(dimethylamino)-2-thiophen-2-ylethyl]urea (CID 51115354) is 1-[4,5-dimethoxy-2-(pyrrolidine-1-carbonyl)phenyl]-3-[2-(dimethylamino)-2-thiophen-2-ylethyl]urea.

What is the SMILES notation for 1-[4,5-dimethoxy-2-(pyrrolidine-1-carbonyl)phenyl]-3-[2-(dimethylamino)-2-thiophen-2-ylethyl]urea?

The canonical SMILES for 1-[4,5-dimethoxy-2-(pyrrolidine-1-carbonyl)phenyl]-3-[2-(dimethylamino)-2-thiophen-2-ylethyl]urea is COc1cc(NC(=O)NCC(c2cccs2)N(C)C)c(C(=O)N2CCCC2)cc1OC.

What is the InChIKey of 1-[4,5-dimethoxy-2-(pyrrolidine-1-carbonyl)phenyl]-3-[2-(dimethylamino)-2-thiophen-2-ylethyl]urea?

The InChIKey is JTLQKUAUTSSTJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O4S/c1-25(2)17(20-8-7-11-31-20)14-23-22(28)24-16-13-19(30-4)18(29-3)12-15(16)21(27)26-9-5-6-10-26/h7-8,11-13,17H,5-6,9-10,14H2,1-4H3,(H2,23,24,28).

What are the key properties of 1-[4,5-dimethoxy-2-(pyrrolidine-1-carbonyl)phenyl]-3-[2-(dimethylamino)-2-thiophen-2-ylethyl]urea?

1-[4,5-dimethoxy-2-(pyrrolidine-1-carbonyl)phenyl]-3-[2-(dimethylamino)-2-thiophen-2-ylethyl]urea has a molecular weight of 446.57 g/mol, XLogP of 3.43, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4,5-dimethoxy-2-(pyrrolidine-1-carbonyl)phenyl]-3-[2-(dimethylamino)-2-thiophen-2-ylethyl]urea is sourced from PubChem (CID 51115354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).