2-[2-[(3S)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanylpyridine-3-carbonitrile

C23H20N4O3S2 — CID 40968666

About 2-[2-[(3S)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanylpyridine-3-carbonitrile

2-[2-[(3S)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanylpyridine-3-carbonitrile (PubChem CID 40968666) has the molecular formula C23H20N4O3S2 and a molecular weight of 464.57 g/mol. Its IUPAC name is 2-[2-[(3S)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanylpyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 2-[2-[(3S)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanylpyridine-3-carbonitrile
• PubChem CID: 40968666
• Molecular Formula: C23H20N4O3S2
• Molecular Weight: 464.57 g/mol
• Exact Mass: 464.10
• IUPAC Name: 2-[2-[(3S)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanylpyridine-3-carbonitrile
• SMILES: COc1ccc([C@@H]2CC(c3cccs3)=NN2C(=O)CSc2ncccc2C#N)cc1OC
• InChI: InChI=1S/C23H20N4O3S2/c1-29-19-8-7-15(11-20(19)30-2)18-12-17(21-6-4-10-31-21)26-27(18)22(28)14-32-23-16(13-24)5-3-9-25-23/h3-11,18H,12,14H2,1-2H3/t18-/m0/s1
• InChIKey: MGMYHLBMPQZSJM-SFHVURJKSA-N
• XLogP: 4.50
• TPSA: 87.81 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.57
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3S)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanylpyridine-3-carbonitrile?

The IUPAC name of 2-[2-[(3S)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanylpyridine-3-carbonitrile (CID 40968666) is 2-[2-[(3S)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanylpyridine-3-carbonitrile.

What is the SMILES notation for 2-[2-[(3S)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanylpyridine-3-carbonitrile?

The canonical SMILES for 2-[2-[(3S)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanylpyridine-3-carbonitrile is COc1ccc([C@@H]2CC(c3cccs3)=NN2C(=O)CSc2ncccc2C#N)cc1OC.

What is the InChIKey of 2-[2-[(3S)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanylpyridine-3-carbonitrile?

The InChIKey is MGMYHLBMPQZSJM-SFHVURJKSA-N. The full InChI is InChI=1S/C23H20N4O3S2/c1-29-19-8-7-15(11-20(19)30-2)18-12-17(21-6-4-10-31-21)26-27(18)22(28)14-32-23-16(13-24)5-3-9-25-23/h3-11,18H,12,14H2,1-2H3/t18-/m0/s1.

What are the key properties of 2-[2-[(3S)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanylpyridine-3-carbonitrile?

2-[2-[(3S)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanylpyridine-3-carbonitrile has a molecular weight of 464.57 g/mol, XLogP of 4.50, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(3S)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanylpyridine-3-carbonitrile is sourced from PubChem (CID 40968666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).