3-methyl-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-1-phenylthieno[3,2-d]pyrazole-5-carboxamide

C21H20N4OS2 — CID 2316216

About 3-methyl-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-1-phenylthieno[3,2-d]pyrazole-5-carboxamide

3-methyl-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-1-phenylthieno[3,2-d]pyrazole-5-carboxamide (PubChem CID 2316216) has the molecular formula C21H20N4OS2 and a molecular weight of 408.55 g/mol. Its IUPAC name is 3-methyl-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-1-phenylthieno[3,2-d]pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 3-methyl-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-1-phenylthieno[3,2-d]pyrazole-5-carboxamide
• PubChem CID: 2316216
• Molecular Formula: C21H20N4OS2
• Molecular Weight: 408.55 g/mol
• Exact Mass: 408.11
• IUPAC Name: 3-methyl-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-1-phenylthieno[3,2-d]pyrazole-5-carboxamide
• SMILES: Cc1nn(-c2ccccc2)c2sc(C(=O)Nc3nc4c(s3)C[C@@H](C)CC4)cc12
• InChI: InChI=1S/C21H20N4OS2/c1-12-8-9-16-17(10-12)28-21(22-16)23-19(26)18-11-15-13(2)24-25(20(15)27-18)14-6-4-3-5-7-14/h3-7,11-12H,8-10H2,1-2H3,(H,22,23,26)/t12-/m0/s1
• InChIKey: QKDCQTAFWJCWOP-LBPRGKRZSA-N
• XLogP: 5.23
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	408.55
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-1-phenylthieno[3,2-d]pyrazole-5-carboxamide?

The IUPAC name of 3-methyl-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-1-phenylthieno[3,2-d]pyrazole-5-carboxamide (CID 2316216) is 3-methyl-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-1-phenylthieno[3,2-d]pyrazole-5-carboxamide.

What is the SMILES notation for 3-methyl-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-1-phenylthieno[3,2-d]pyrazole-5-carboxamide?

The canonical SMILES for 3-methyl-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-1-phenylthieno[3,2-d]pyrazole-5-carboxamide is Cc1nn(-c2ccccc2)c2sc(C(=O)Nc3nc4c(s3)C[C@@H](C)CC4)cc12.

What is the InChIKey of 3-methyl-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-1-phenylthieno[3,2-d]pyrazole-5-carboxamide?

The InChIKey is QKDCQTAFWJCWOP-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H20N4OS2/c1-12-8-9-16-17(10-12)28-21(22-16)23-19(26)18-11-15-13(2)24-25(20(15)27-18)14-6-4-3-5-7-14/h3-7,11-12H,8-10H2,1-2H3,(H,22,23,26)/t12-/m0/s1.

What are the key properties of 3-methyl-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-1-phenylthieno[3,2-d]pyrazole-5-carboxamide?

3-methyl-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-1-phenylthieno[3,2-d]pyrazole-5-carboxamide has a molecular weight of 408.55 g/mol, XLogP of 5.23, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-1-phenylthieno[3,2-d]pyrazole-5-carboxamide is sourced from PubChem (CID 2316216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).