(3R)-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

C22H19N3O4S3 — CID 2422857

About (3R)-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3R)-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 2422857) has the molecular formula C22H19N3O4S3 and a molecular weight of 485.61 g/mol. Its IUPAC name is (3R)-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
• PubChem CID: 2422857
• Molecular Formula: C22H19N3O4S3
• Molecular Weight: 485.61 g/mol
• Exact Mass: 485.05
• IUPAC Name: (3R)-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
• SMILES: COc1ccc2nc(NC(=O)[C@H]3Cc4ccccc4CN3S(=O)(=O)c3cccs3)sc2c1
• InChI: InChI=1S/C22H19N3O4S3/c1-29-16-8-9-17-19(12-16)31-22(23-17)24-21(26)18-11-14-5-2-3-6-15(14)13-25(18)32(27,28)20-7-4-10-30-20/h2-10,12,18H,11,13H2,1H3,(H,23,24,26)/t18-/m1/s1
• InChIKey: MLNOPGYGMLYDGY-GOSISDBHSA-N
• XLogP: 4.12
• TPSA: 88.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.61
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3R)-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The IUPAC name of (3R)-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 2422857) is (3R)-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.

What is the SMILES notation for (3R)-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The canonical SMILES for (3R)-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is COc1ccc2nc(NC(=O)[C@H]3Cc4ccccc4CN3S(=O)(=O)c3cccs3)sc2c1.

What is the InChIKey of (3R)-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The InChIKey is MLNOPGYGMLYDGY-GOSISDBHSA-N. The full InChI is InChI=1S/C22H19N3O4S3/c1-29-16-8-9-17-19(12-16)31-22(23-17)24-21(26)18-11-14-5-2-3-6-15(14)13-25(18)32(27,28)20-7-4-10-30-20/h2-10,12,18H,11,13H2,1H3,(H,23,24,26)/t18-/m1/s1.

What are the key properties of (3R)-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?

(3R)-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 485.61 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 2422857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).