1-[2-[3-[(4,5-dichlorothiophen-2-yl)sulfonylamino]pyrrolidin-1-yl]ethyl]-3-(2-methylquinolin-4-yl)urea

C21H23Cl2N5O3S2 — CID 10196262

About 1-[2-[3-[(4,5-dichlorothiophen-2-yl)sulfonylamino]pyrrolidin-1-yl]ethyl]-3-(2-methylquinolin-4-yl)urea

1-[2-[3-[(4,5-dichlorothiophen-2-yl)sulfonylamino]pyrrolidin-1-yl]ethyl]-3-(2-methylquinolin-4-yl)urea (PubChem CID 10196262) has the molecular formula C21H23Cl2N5O3S2 and a molecular weight of 528.49 g/mol. Its IUPAC name is 1-[2-[3-[(4,5-dichlorothiophen-2-yl)sulfonylamino]pyrrolidin-1-yl]ethyl]-3-(2-methylquinolin-4-yl)urea.

Molecular Properties

• Compound Name: 1-[2-[3-[(4,5-dichlorothiophen-2-yl)sulfonylamino]pyrrolidin-1-yl]ethyl]-3-(2-methylquinolin-4-yl)urea
• PubChem CID: 10196262
• Molecular Formula: C21H23Cl2N5O3S2
• Molecular Weight: 528.49 g/mol
• Exact Mass: 527.06
• IUPAC Name: 1-[2-[3-[(4,5-dichlorothiophen-2-yl)sulfonylamino]pyrrolidin-1-yl]ethyl]-3-(2-methylquinolin-4-yl)urea
• SMILES: Cc1cc(NC(=O)NCCN2CCC(NS(=O)(=O)c3cc(Cl)c(Cl)s3)C2)c2ccccc2n1
• InChI: InChI=1S/C21H23Cl2N5O3S2/c1-13-10-18(15-4-2-3-5-17(15)25-13)26-21(29)24-7-9-28-8-6-14(12-28)27-33(30,31)19-11-16(22)20(23)32-19/h2-5,10-11,14,27H,6-9,12H2,1H3,(H2,24,25,26,29)
• InChIKey: UNKLYPZMMLLRFU-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 103.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.49
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-[(4,5-dichlorothiophen-2-yl)sulfonylamino]pyrrolidin-1-yl]ethyl]-3-(2-methylquinolin-4-yl)urea?

The IUPAC name of 1-[2-[3-[(4,5-dichlorothiophen-2-yl)sulfonylamino]pyrrolidin-1-yl]ethyl]-3-(2-methylquinolin-4-yl)urea (CID 10196262) is 1-[2-[3-[(4,5-dichlorothiophen-2-yl)sulfonylamino]pyrrolidin-1-yl]ethyl]-3-(2-methylquinolin-4-yl)urea.

What is the SMILES notation for 1-[2-[3-[(4,5-dichlorothiophen-2-yl)sulfonylamino]pyrrolidin-1-yl]ethyl]-3-(2-methylquinolin-4-yl)urea?

The canonical SMILES for 1-[2-[3-[(4,5-dichlorothiophen-2-yl)sulfonylamino]pyrrolidin-1-yl]ethyl]-3-(2-methylquinolin-4-yl)urea is Cc1cc(NC(=O)NCCN2CCC(NS(=O)(=O)c3cc(Cl)c(Cl)s3)C2)c2ccccc2n1.

What is the InChIKey of 1-[2-[3-[(4,5-dichlorothiophen-2-yl)sulfonylamino]pyrrolidin-1-yl]ethyl]-3-(2-methylquinolin-4-yl)urea?

The InChIKey is UNKLYPZMMLLRFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Cl2N5O3S2/c1-13-10-18(15-4-2-3-5-17(15)25-13)26-21(29)24-7-9-28-8-6-14(12-28)27-33(30,31)19-11-16(22)20(23)32-19/h2-5,10-11,14,27H,6-9,12H2,1H3,(H2,24,25,26,29).

What are the key properties of 1-[2-[3-[(4,5-dichlorothiophen-2-yl)sulfonylamino]pyrrolidin-1-yl]ethyl]-3-(2-methylquinolin-4-yl)urea?

1-[2-[3-[(4,5-dichlorothiophen-2-yl)sulfonylamino]pyrrolidin-1-yl]ethyl]-3-(2-methylquinolin-4-yl)urea has a molecular weight of 528.49 g/mol, XLogP of 4.09, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[3-[(4,5-dichlorothiophen-2-yl)sulfonylamino]pyrrolidin-1-yl]ethyl]-3-(2-methylquinolin-4-yl)urea is sourced from PubChem (CID 10196262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).