(2R)-1-(5-chlorothiophen-2-yl)sulfonyl-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide

C18H18ClN3O5S3 — CID 41398144

About (2R)-1-(5-chlorothiophen-2-yl)sulfonyl-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide

(2R)-1-(5-chlorothiophen-2-yl)sulfonyl-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide (PubChem CID 41398144) has the molecular formula C18H18ClN3O5S3 and a molecular weight of 488.01 g/mol. Its IUPAC name is (2R)-1-(5-chlorothiophen-2-yl)sulfonyl-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2R)-1-(5-chlorothiophen-2-yl)sulfonyl-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide
• PubChem CID: 41398144
• Molecular Formula: C18H18ClN3O5S3
• Molecular Weight: 488.01 g/mol
• Exact Mass: 487.01
• IUPAC Name: (2R)-1-(5-chlorothiophen-2-yl)sulfonyl-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide
• SMILES: COc1cc2nc(NC(=O)[C@H]3CCCN3S(=O)(=O)c3ccc(Cl)s3)sc2cc1OC
• InChI: InChI=1S/C18H18ClN3O5S3/c1-26-12-8-10-14(9-13(12)27-2)28-18(20-10)21-17(23)11-4-3-7-22(11)30(24,25)16-6-5-15(19)29-16/h5-6,8-9,11H,3-4,7H2,1-2H3,(H,20,21,23)/t11-/m1/s1
• InChIKey: GANHRRREMRLKLJ-LLVKDONJSA-N
• XLogP: 3.82
• TPSA: 97.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.01
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(5-chlorothiophen-2-yl)sulfonyl-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide?

The IUPAC name of (2R)-1-(5-chlorothiophen-2-yl)sulfonyl-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide (CID 41398144) is (2R)-1-(5-chlorothiophen-2-yl)sulfonyl-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide.

What is the SMILES notation for (2R)-1-(5-chlorothiophen-2-yl)sulfonyl-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide?

The canonical SMILES for (2R)-1-(5-chlorothiophen-2-yl)sulfonyl-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide is COc1cc2nc(NC(=O)[C@H]3CCCN3S(=O)(=O)c3ccc(Cl)s3)sc2cc1OC.

What is the InChIKey of (2R)-1-(5-chlorothiophen-2-yl)sulfonyl-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide?

The InChIKey is GANHRRREMRLKLJ-LLVKDONJSA-N. The full InChI is InChI=1S/C18H18ClN3O5S3/c1-26-12-8-10-14(9-13(12)27-2)28-18(20-10)21-17(23)11-4-3-7-22(11)30(24,25)16-6-5-15(19)29-16/h5-6,8-9,11H,3-4,7H2,1-2H3,(H,20,21,23)/t11-/m1/s1.

What are the key properties of (2R)-1-(5-chlorothiophen-2-yl)sulfonyl-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide?

(2R)-1-(5-chlorothiophen-2-yl)sulfonyl-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide has a molecular weight of 488.01 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-(5-chlorothiophen-2-yl)sulfonyl-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 41398144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).