(3S)-3-cyclopropyl-3-[3-[(2,2-dimethyl-1,1-dioxo-3H-1-benzothiophen-5-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile

C22H23N5O3S — CID 136639116

About (3S)-3-cyclopropyl-3-[3-[(2,2-dimethyl-1,1-dioxo-3H-1-benzothiophen-5-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile

(3S)-3-cyclopropyl-3-[3-[(2,2-dimethyl-1,1-dioxo-3H-1-benzothiophen-5-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile (PubChem CID 136639116) has the molecular formula C22H23N5O3S and a molecular weight of 437.53 g/mol. Its IUPAC name is (3S)-3-cyclopropyl-3-[3-[(2,2-dimethyl-1,1-dioxo-3H-1-benzothiophen-5-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile.

Molecular Properties

• Compound Name: (3S)-3-cyclopropyl-3-[3-[(2,2-dimethyl-1,1-dioxo-3H-1-benzothiophen-5-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile
• PubChem CID: 136639116
• Molecular Formula: C22H23N5O3S
• Molecular Weight: 437.53 g/mol
• Exact Mass: 437.15
• IUPAC Name: (3S)-3-cyclopropyl-3-[3-[(2,2-dimethyl-1,1-dioxo-3H-1-benzothiophen-5-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile
• SMILES: CC1(C)Cc2cc(Nc3nn([C@@H](CC#N)C4CC4)c4cc[nH]c(=O)c34)ccc2S1(=O)=O
• InChI: InChI=1S/C22H23N5O3S/c1-22(2)12-14-11-15(5-6-18(14)31(22,29)30)25-20-19-17(8-10-24-21(19)28)27(26-20)16(7-9-23)13-3-4-13/h5-6,8,10-11,13,16H,3-4,7,12H2,1-2H3,(H,24,28)(H,25,26)/t16-/m0/s1
• InChIKey: GKNDMSOQGSSVND-INIZCTEOSA-N
• XLogP: 3.44
• TPSA: 120.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.53
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3S)-3-cyclopropyl-3-[3-[(2,2-dimethyl-1,1-dioxo-3H-1-benzothiophen-5-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile?

The IUPAC name of (3S)-3-cyclopropyl-3-[3-[(2,2-dimethyl-1,1-dioxo-3H-1-benzothiophen-5-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile (CID 136639116) is (3S)-3-cyclopropyl-3-[3-[(2,2-dimethyl-1,1-dioxo-3H-1-benzothiophen-5-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile.

What is the SMILES notation for (3S)-3-cyclopropyl-3-[3-[(2,2-dimethyl-1,1-dioxo-3H-1-benzothiophen-5-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile?

The canonical SMILES for (3S)-3-cyclopropyl-3-[3-[(2,2-dimethyl-1,1-dioxo-3H-1-benzothiophen-5-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile is CC1(C)Cc2cc(Nc3nn([C@@H](CC#N)C4CC4)c4cc[nH]c(=O)c34)ccc2S1(=O)=O.

What is the InChIKey of (3S)-3-cyclopropyl-3-[3-[(2,2-dimethyl-1,1-dioxo-3H-1-benzothiophen-5-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile?

The InChIKey is GKNDMSOQGSSVND-INIZCTEOSA-N. The full InChI is InChI=1S/C22H23N5O3S/c1-22(2)12-14-11-15(5-6-18(14)31(22,29)30)25-20-19-17(8-10-24-21(19)28)27(26-20)16(7-9-23)13-3-4-13/h5-6,8,10-11,13,16H,3-4,7,12H2,1-2H3,(H,24,28)(H,25,26)/t16-/m0/s1.

What are the key properties of (3S)-3-cyclopropyl-3-[3-[(2,2-dimethyl-1,1-dioxo-3H-1-benzothiophen-5-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile?

(3S)-3-cyclopropyl-3-[3-[(2,2-dimethyl-1,1-dioxo-3H-1-benzothiophen-5-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile has a molecular weight of 437.53 g/mol, XLogP of 3.44, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-cyclopropyl-3-[3-[(2,2-dimethyl-1,1-dioxo-3H-1-benzothiophen-5-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile is sourced from PubChem (CID 136639116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).