2-(1,3-benzothiazol-2-yl)-3-[3-methyl-1-(2-methylpropyl)thieno[3,2-d]pyrazol-5-yl]-3-oxopropanenitrile

C20H18N4OS2 — CID 71896660

About 2-(1,3-benzothiazol-2-yl)-3-[3-methyl-1-(2-methylpropyl)thieno[3,2-d]pyrazol-5-yl]-3-oxopropanenitrile

2-(1,3-benzothiazol-2-yl)-3-[3-methyl-1-(2-methylpropyl)thieno[3,2-d]pyrazol-5-yl]-3-oxopropanenitrile (PubChem CID 71896660) has the molecular formula C20H18N4OS2 and a molecular weight of 394.53 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-3-[3-methyl-1-(2-methylpropyl)thieno[3,2-d]pyrazol-5-yl]-3-oxopropanenitrile.

Molecular Properties

• Compound Name: 2-(1,3-benzothiazol-2-yl)-3-[3-methyl-1-(2-methylpropyl)thieno[3,2-d]pyrazol-5-yl]-3-oxopropanenitrile
• PubChem CID: 71896660
• Molecular Formula: C20H18N4OS2
• Molecular Weight: 394.53 g/mol
• Exact Mass: 394.09
• IUPAC Name: 2-(1,3-benzothiazol-2-yl)-3-[3-methyl-1-(2-methylpropyl)thieno[3,2-d]pyrazol-5-yl]-3-oxopropanenitrile
• SMILES: Cc1nn(CC(C)C)c2sc(C(=O)C(C#N)c3nc4ccccc4s3)cc12
• InChI: InChI=1S/C20H18N4OS2/c1-11(2)10-24-20-13(12(3)23-24)8-17(27-20)18(25)14(9-21)19-22-15-6-4-5-7-16(15)26-19/h4-8,11,14H,10H2,1-3H3
• InChIKey: IODFUTVUYSAYLY-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 71.57 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	394.53
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)-3-[3-methyl-1-(2-methylpropyl)thieno[3,2-d]pyrazol-5-yl]-3-oxopropanenitrile?

The IUPAC name of 2-(1,3-benzothiazol-2-yl)-3-[3-methyl-1-(2-methylpropyl)thieno[3,2-d]pyrazol-5-yl]-3-oxopropanenitrile (CID 71896660) is 2-(1,3-benzothiazol-2-yl)-3-[3-methyl-1-(2-methylpropyl)thieno[3,2-d]pyrazol-5-yl]-3-oxopropanenitrile.

What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-3-[3-methyl-1-(2-methylpropyl)thieno[3,2-d]pyrazol-5-yl]-3-oxopropanenitrile?

The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-3-[3-methyl-1-(2-methylpropyl)thieno[3,2-d]pyrazol-5-yl]-3-oxopropanenitrile is Cc1nn(CC(C)C)c2sc(C(=O)C(C#N)c3nc4ccccc4s3)cc12.

What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-3-[3-methyl-1-(2-methylpropyl)thieno[3,2-d]pyrazol-5-yl]-3-oxopropanenitrile?

The InChIKey is IODFUTVUYSAYLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4OS2/c1-11(2)10-24-20-13(12(3)23-24)8-17(27-20)18(25)14(9-21)19-22-15-6-4-5-7-16(15)26-19/h4-8,11,14H,10H2,1-3H3.

What are the key properties of 2-(1,3-benzothiazol-2-yl)-3-[3-methyl-1-(2-methylpropyl)thieno[3,2-d]pyrazol-5-yl]-3-oxopropanenitrile?

2-(1,3-benzothiazol-2-yl)-3-[3-methyl-1-(2-methylpropyl)thieno[3,2-d]pyrazol-5-yl]-3-oxopropanenitrile has a molecular weight of 394.53 g/mol, XLogP of 5.16, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,3-benzothiazol-2-yl)-3-[3-methyl-1-(2-methylpropyl)thieno[3,2-d]pyrazol-5-yl]-3-oxopropanenitrile is sourced from PubChem (CID 71896660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).