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

C21H21N5O4S — CID 136638972

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

(3S)-3-cyclopropyl-3-[3-[(3-hydroxy-2-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile (PubChem CID 136638972) has the molecular formula C21H21N5O4S and a molecular weight of 439.50 g/mol. Its IUPAC name is (3S)-3-cyclopropyl-3-[3-[(3-hydroxy-2-methyl-1,1-dioxo-2,3-dihydro-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-[(3-hydroxy-2-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile
• PubChem CID: 136638972
• Molecular Formula: C21H21N5O4S
• Molecular Weight: 439.50 g/mol
• Exact Mass: 439.13
• IUPAC Name: (3S)-3-cyclopropyl-3-[3-[(3-hydroxy-2-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile
• SMILES: CC1C(O)c2cc(Nc3nn([C@@H](CC#N)C4CC4)c4cc[nH]c(=O)c34)ccc2S1(=O)=O
• InChI: InChI=1S/C21H21N5O4S/c1-11-19(27)14-10-13(4-5-17(14)31(11,29)30)24-20-18-16(7-9-23-21(18)28)26(25-20)15(6-8-22)12-2-3-12/h4-5,7,9-12,15,19,27H,2-3,6H2,1H3,(H,23,28)(H,24,25)/t11?,15-,19?/m0/s1
• InChIKey: HSQLECWSZFZABD-NAVQRFEMSA-N
• XLogP: 2.54
• TPSA: 140.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.50
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3S)-3-cyclopropyl-3-[3-[(3-hydroxy-2-methyl-1,1-dioxo-2,3-dihydro-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-[(3-hydroxy-2-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile (CID 136638972) is (3S)-3-cyclopropyl-3-[3-[(3-hydroxy-2-methyl-1,1-dioxo-2,3-dihydro-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-[(3-hydroxy-2-methyl-1,1-dioxo-2,3-dihydro-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-[(3-hydroxy-2-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile is CC1C(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-[(3-hydroxy-2-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile?

The InChIKey is HSQLECWSZFZABD-NAVQRFEMSA-N. The full InChI is InChI=1S/C21H21N5O4S/c1-11-19(27)14-10-13(4-5-17(14)31(11,29)30)24-20-18-16(7-9-23-21(18)28)26(25-20)15(6-8-22)12-2-3-12/h4-5,7,9-12,15,19,27H,2-3,6H2,1H3,(H,23,28)(H,24,25)/t11?,15-,19?/m0/s1.

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

(3S)-3-cyclopropyl-3-[3-[(3-hydroxy-2-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile has a molecular weight of 439.50 g/mol, XLogP of 2.54, 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-[(3-hydroxy-2-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile is sourced from PubChem (CID 136638972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).