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

C22H23N5O4S — CID 137281802

About (3S)-3-cyclopropyl-3-[3-[[(3R)-3-hydroxy-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-[[(3R)-3-hydroxy-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 137281802) has the molecular formula C22H23N5O4S and a molecular weight of 453.52 g/mol. Its IUPAC name is (3S)-3-cyclopropyl-3-[3-[[(3R)-3-hydroxy-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-[[(3R)-3-hydroxy-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: 137281802
• Molecular Formula: C22H23N5O4S
• Molecular Weight: 453.52 g/mol
• Exact Mass: 453.15
• IUPAC Name: (3S)-3-cyclopropyl-3-[3-[[(3R)-3-hydroxy-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)[C@H](O)c2cc(Nc3nn([C@@H](CC#N)C4CC4)c4cc[nH]c(=O)c34)ccc2S1(=O)=O
• InChI: InChI=1S/C22H23N5O4S/c1-22(2)19(28)14-11-13(5-6-17(14)32(22,30)31)25-20-18-16(8-10-24-21(18)29)27(26-20)15(7-9-23)12-3-4-12/h5-6,8,10-12,15,19,28H,3-4,7H2,1-2H3,(H,24,29)(H,25,26)/t15-,19+/m0/s1
• InChIKey: ITZGLMAZEYQWMS-HNAYVOBHSA-N
• XLogP: 2.93
• TPSA: 140.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.52
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3S)-3-cyclopropyl-3-[3-[[(3R)-3-hydroxy-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-[[(3R)-3-hydroxy-2,2-dimethyl-1,1-dioxo-3H-1-benzothiophen-5-yl]amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile (CID 137281802) is (3S)-3-cyclopropyl-3-[3-[[(3R)-3-hydroxy-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-[[(3R)-3-hydroxy-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-[[(3R)-3-hydroxy-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)[C@H](O)c2cc(Nc3nn([C@@H](CC#N)C4CC4)c4cc[nH]c(=O)c34)ccc2S1(=O)=O.

What is the InChIKey of (3S)-3-cyclopropyl-3-[3-[[(3R)-3-hydroxy-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 ITZGLMAZEYQWMS-HNAYVOBHSA-N. The full InChI is InChI=1S/C22H23N5O4S/c1-22(2)19(28)14-11-13(5-6-17(14)32(22,30)31)25-20-18-16(8-10-24-21(18)29)27(26-20)15(7-9-23)12-3-4-12/h5-6,8,10-12,15,19,28H,3-4,7H2,1-2H3,(H,24,29)(H,25,26)/t15-,19+/m0/s1.

What are the key properties of (3S)-3-cyclopropyl-3-[3-[[(3R)-3-hydroxy-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-[[(3R)-3-hydroxy-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 453.52 g/mol, XLogP of 2.93, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-cyclopropyl-3-[3-[[(3R)-3-hydroxy-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 137281802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).