6-chloro-3-[2-[(3S)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-benzoxazol-2-one

C24H20ClN3O5S — CID 41146933

About 6-chloro-3-[2-[(3S)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-benzoxazol-2-one

6-chloro-3-[2-[(3S)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-benzoxazol-2-one (PubChem CID 41146933) has the molecular formula C24H20ClN3O5S and a molecular weight of 497.96 g/mol. Its IUPAC name is 6-chloro-3-[2-[(3S)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-benzoxazol-2-one.

Molecular Properties

• Compound Name: 6-chloro-3-[2-[(3S)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
• PubChem CID: 41146933
• Molecular Formula: C24H20ClN3O5S
• Molecular Weight: 497.96 g/mol
• Exact Mass: 497.08
• IUPAC Name: 6-chloro-3-[2-[(3S)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
• SMILES: COc1ccc([C@@H]2CC(c3cccs3)=NN2C(=O)Cn2c(=O)oc3cc(Cl)ccc32)cc1OC
• InChI: InChI=1S/C24H20ClN3O5S/c1-31-19-8-5-14(10-21(19)32-2)18-12-16(22-4-3-9-34-22)26-28(18)23(29)13-27-17-7-6-15(25)11-20(17)33-24(27)30/h3-11,18H,12-13H2,1-2H3/t18-/m0/s1
• InChIKey: REWPICPFNJSTAW-SFHVURJKSA-N
• XLogP: 4.70
• TPSA: 86.27 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.96
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[2-[(3S)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-benzoxazol-2-one?

The IUPAC name of 6-chloro-3-[2-[(3S)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-benzoxazol-2-one (CID 41146933) is 6-chloro-3-[2-[(3S)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-benzoxazol-2-one.

What is the SMILES notation for 6-chloro-3-[2-[(3S)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-benzoxazol-2-one?

The canonical SMILES for 6-chloro-3-[2-[(3S)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-benzoxazol-2-one is COc1ccc([C@@H]2CC(c3cccs3)=NN2C(=O)Cn2c(=O)oc3cc(Cl)ccc32)cc1OC.

What is the InChIKey of 6-chloro-3-[2-[(3S)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-benzoxazol-2-one?

The InChIKey is REWPICPFNJSTAW-SFHVURJKSA-N. The full InChI is InChI=1S/C24H20ClN3O5S/c1-31-19-8-5-14(10-21(19)32-2)18-12-16(22-4-3-9-34-22)26-28(18)23(29)13-27-17-7-6-15(25)11-20(17)33-24(27)30/h3-11,18H,12-13H2,1-2H3/t18-/m0/s1.

What are the key properties of 6-chloro-3-[2-[(3S)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-benzoxazol-2-one?

6-chloro-3-[2-[(3S)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-benzoxazol-2-one has a molecular weight of 497.96 g/mol, XLogP of 4.70, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-3-[2-[(3S)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 41146933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).