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

C20H19N5O3S — CID 136929986

About (3S)-3-cyclopropyl-3-[3-[(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-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile (PubChem CID 136929986) has the molecular formula C20H19N5O3S and a molecular weight of 409.47 g/mol. Its IUPAC name is (3S)-3-cyclopropyl-3-[3-[(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-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile
• PubChem CID: 136929986
• Molecular Formula: C20H19N5O3S
• Molecular Weight: 409.47 g/mol
• Exact Mass: 409.12
• IUPAC Name: (3S)-3-cyclopropyl-3-[3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile
• SMILES: N#CC[C@@H](C1CC1)n1nc(Nc2ccc3c(c2)CCS3(=O)=O)c2c(=O)[nH]ccc21
• InChI: InChI=1S/C20H19N5O3S/c21-8-5-15(12-1-2-12)25-16-6-9-22-20(26)18(16)19(24-25)23-14-3-4-17-13(11-14)7-10-29(17,27)28/h3-4,6,9,11-12,15H,1-2,5,7,10H2,(H,22,26)(H,23,24)/t15-/m0/s1
• InChIKey: YRWIHRFJAYMFNQ-HNNXBMFYSA-N
• XLogP: 2.66
• TPSA: 120.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.47
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3S)-3-cyclopropyl-3-[3-[(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-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile (CID 136929986) is (3S)-3-cyclopropyl-3-[3-[(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-[(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-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile is N#CC[C@@H](C1CC1)n1nc(Nc2ccc3c(c2)CCS3(=O)=O)c2c(=O)[nH]ccc21.

What is the InChIKey of (3S)-3-cyclopropyl-3-[3-[(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 YRWIHRFJAYMFNQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H19N5O3S/c21-8-5-15(12-1-2-12)25-16-6-9-22-20(26)18(16)19(24-25)23-14-3-4-17-13(11-14)7-10-29(17,27)28/h3-4,6,9,11-12,15H,1-2,5,7,10H2,(H,22,26)(H,23,24)/t15-/m0/s1.

What are the key properties of (3S)-3-cyclopropyl-3-[3-[(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-[(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 409.47 g/mol, XLogP of 2.66, 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-[(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 136929986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).