2-[2-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-phenyl-1H-pyrimidin-6-one

C26H22N4O3S2 — CID 136630447

About 2-[2-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-phenyl-1H-pyrimidin-6-one

2-[2-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-phenyl-1H-pyrimidin-6-one (PubChem CID 136630447) has the molecular formula C26H22N4O3S2 and a molecular weight of 502.62 g/mol. Its IUPAC name is 2-[2-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-phenyl-1H-pyrimidin-6-one.

Molecular Properties

• Compound Name: 2-[2-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-phenyl-1H-pyrimidin-6-one
• PubChem CID: 136630447
• Molecular Formula: C26H22N4O3S2
• Molecular Weight: 502.62 g/mol
• Exact Mass: 502.11
• IUPAC Name: 2-[2-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-phenyl-1H-pyrimidin-6-one
• SMILES: COc1ccc(C2CC(c3cccs3)=NN2C(=O)CSc2nc(-c3ccccc3)cc(=O)[nH]2)cc1
• InChI: InChI=1S/C26H22N4O3S2/c1-33-19-11-9-18(10-12-19)22-14-21(23-8-5-13-34-23)29-30(22)25(32)16-35-26-27-20(15-24(31)28-26)17-6-3-2-4-7-17/h2-13,15,22H,14,16H2,1H3,(H,27,28,31)
• InChIKey: MYTLLOZDYYXLFG-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 87.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.62
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-phenyl-1H-pyrimidin-6-one?

The IUPAC name of 2-[2-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-phenyl-1H-pyrimidin-6-one (CID 136630447) is 2-[2-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-phenyl-1H-pyrimidin-6-one.

What is the SMILES notation for 2-[2-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-phenyl-1H-pyrimidin-6-one?

The canonical SMILES for 2-[2-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-phenyl-1H-pyrimidin-6-one is COc1ccc(C2CC(c3cccs3)=NN2C(=O)CSc2nc(-c3ccccc3)cc(=O)[nH]2)cc1.

What is the InChIKey of 2-[2-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-phenyl-1H-pyrimidin-6-one?

The InChIKey is MYTLLOZDYYXLFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O3S2/c1-33-19-11-9-18(10-12-19)22-14-21(23-8-5-13-34-23)29-30(22)25(32)16-35-26-27-20(15-24(31)28-26)17-6-3-2-4-7-17/h2-13,15,22H,14,16H2,1H3,(H,27,28,31).

What are the key properties of 2-[2-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-phenyl-1H-pyrimidin-6-one?

2-[2-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-phenyl-1H-pyrimidin-6-one has a molecular weight of 502.62 g/mol, XLogP of 4.98, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-phenyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136630447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).