(2R)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]pyrrolidine-2-carboxamide

C17H20ClN3O3S3 — CID 41398055

About (2R)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]pyrrolidine-2-carboxamide

(2R)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]pyrrolidine-2-carboxamide (PubChem CID 41398055) has the molecular formula C17H20ClN3O3S3 and a molecular weight of 446.02 g/mol. Its IUPAC name is (2R)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2R)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]pyrrolidine-2-carboxamide
• PubChem CID: 41398055
• Molecular Formula: C17H20ClN3O3S3
• Molecular Weight: 446.02 g/mol
• Exact Mass: 445.04
• IUPAC Name: (2R)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]pyrrolidine-2-carboxamide
• SMILES: C[C@@H]1CCc2nc(NC(=O)[C@H]3CCCN3S(=O)(=O)c3ccc(Cl)s3)sc2C1
• InChI: InChI=1S/C17H20ClN3O3S3/c1-10-4-5-11-13(9-10)25-17(19-11)20-16(22)12-3-2-8-21(12)27(23,24)15-7-6-14(18)26-15/h6-7,10,12H,2-5,8-9H2,1H3,(H,19,20,22)/t10-,12-/m1/s1
• InChIKey: LAVSVGMNJYIOOJ-ZYHUDNBSSA-N
• XLogP: 3.77
• TPSA: 79.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.02
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2R)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]pyrrolidine-2-carboxamide (CID 41398055) is (2R)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2R)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2R)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]pyrrolidine-2-carboxamide is C[C@@H]1CCc2nc(NC(=O)[C@H]3CCCN3S(=O)(=O)c3ccc(Cl)s3)sc2C1.

What is the InChIKey of (2R)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]pyrrolidine-2-carboxamide?

The InChIKey is LAVSVGMNJYIOOJ-ZYHUDNBSSA-N. The full InChI is InChI=1S/C17H20ClN3O3S3/c1-10-4-5-11-13(9-10)25-17(19-11)20-16(22)12-3-2-8-21(12)27(23,24)15-7-6-14(18)26-15/h6-7,10,12H,2-5,8-9H2,1H3,(H,19,20,22)/t10-,12-/m1/s1.

What are the key properties of (2R)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]pyrrolidine-2-carboxamide?

(2R)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 446.02 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 41398055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).