1-(5-chlorothiophen-2-yl)sulfonyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)pyrrolidine-2-carboxamide;hydrochloride

C23H28Cl2N4O4S4 — CID 44946732

About 1-(5-chlorothiophen-2-yl)sulfonyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)pyrrolidine-2-carboxamide;hydrochloride

1-(5-chlorothiophen-2-yl)sulfonyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)pyrrolidine-2-carboxamide;hydrochloride (PubChem CID 44946732) has the molecular formula C23H28Cl2N4O4S4 and a molecular weight of 623.68 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)sulfonyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)pyrrolidine-2-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: 1-(5-chlorothiophen-2-yl)sulfonyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)pyrrolidine-2-carboxamide;hydrochloride
• PubChem CID: 44946732
• Molecular Formula: C23H28Cl2N4O4S4
• Molecular Weight: 623.68 g/mol
• Exact Mass: 622.04
• IUPAC Name: 1-(5-chlorothiophen-2-yl)sulfonyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)pyrrolidine-2-carboxamide;hydrochloride
• SMILES: CSc1cccc2sc(N(CCN3CCOCC3)C(=O)C3CCCN3S(=O)(=O)c3ccc(Cl)s3)nc12.Cl
• InChI: InChI=1S/C23H27ClN4O4S4.ClH/c1-33-17-5-2-6-18-21(17)25-23(34-18)27(11-10-26-12-14-32-15-13-26)22(29)16-4-3-9-28(16)36(30,31)20-8-7-19(24)35-20;/h2,5-8,16H,3-4,9-15H2,1H3;1H
• InChIKey: IQIZCXGZWAGYSJ-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 83.05 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	623.68
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-(5-chlorothiophen-2-yl)sulfonyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)pyrrolidine-2-carboxamide;hydrochloride?

The IUPAC name of 1-(5-chlorothiophen-2-yl)sulfonyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)pyrrolidine-2-carboxamide;hydrochloride (CID 44946732) is 1-(5-chlorothiophen-2-yl)sulfonyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)pyrrolidine-2-carboxamide;hydrochloride.

What is the SMILES notation for 1-(5-chlorothiophen-2-yl)sulfonyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)pyrrolidine-2-carboxamide;hydrochloride?

The canonical SMILES for 1-(5-chlorothiophen-2-yl)sulfonyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)pyrrolidine-2-carboxamide;hydrochloride is CSc1cccc2sc(N(CCN3CCOCC3)C(=O)C3CCCN3S(=O)(=O)c3ccc(Cl)s3)nc12.Cl.

What is the InChIKey of 1-(5-chlorothiophen-2-yl)sulfonyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)pyrrolidine-2-carboxamide;hydrochloride?

The InChIKey is IQIZCXGZWAGYSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN4O4S4.ClH/c1-33-17-5-2-6-18-21(17)25-23(34-18)27(11-10-26-12-14-32-15-13-26)22(29)16-4-3-9-28(16)36(30,31)20-8-7-19(24)35-20;/h2,5-8,16H,3-4,9-15H2,1H3;1H.

What are the key properties of 1-(5-chlorothiophen-2-yl)sulfonyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)pyrrolidine-2-carboxamide;hydrochloride?

1-(5-chlorothiophen-2-yl)sulfonyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)pyrrolidine-2-carboxamide;hydrochloride has a molecular weight of 623.68 g/mol, XLogP of 4.67, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-chlorothiophen-2-yl)sulfonyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)pyrrolidine-2-carboxamide;hydrochloride is sourced from PubChem (CID 44946732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).