N-[2-[(3S)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-methoxy-N-methylacetamide

C21H25N3O5S — CID 93131138

About N-[2-[(3S)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-methoxy-N-methylacetamide

N-[2-[(3S)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-methoxy-N-methylacetamide (PubChem CID 93131138) has the molecular formula C21H25N3O5S and a molecular weight of 431.51 g/mol. Its IUPAC name is N-[2-[(3S)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-methoxy-N-methylacetamide.

Molecular Properties

• Compound Name: N-[2-[(3S)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-methoxy-N-methylacetamide
• PubChem CID: 93131138
• Molecular Formula: C21H25N3O5S
• Molecular Weight: 431.51 g/mol
• Exact Mass: 431.15
• IUPAC Name: N-[2-[(3S)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-methoxy-N-methylacetamide
• SMILES: COCC(=O)N(C)CC(=O)N1N=C(c2cccs2)C[C@H]1c1ccc(OC)c(OC)c1
• InChI: InChI=1S/C21H25N3O5S/c1-23(21(26)13-27-2)12-20(25)24-16(11-15(22-24)19-6-5-9-30-19)14-7-8-17(28-3)18(10-14)29-4/h5-10,16H,11-13H2,1-4H3/t16-/m0/s1
• InChIKey: MHFNEYTWABKPTP-INIZCTEOSA-N
• XLogP: 2.55
• TPSA: 80.67 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.51
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[2-[(3S)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-methoxy-N-methylacetamide (CID 93131138) is N-[2-[(3S)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-methoxy-N-methylacetamide.

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

The canonical SMILES for N-[2-[(3S)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-methoxy-N-methylacetamide is COCC(=O)N(C)CC(=O)N1N=C(c2cccs2)C[C@H]1c1ccc(OC)c(OC)c1.

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

The InChIKey is MHFNEYTWABKPTP-INIZCTEOSA-N. The full InChI is InChI=1S/C21H25N3O5S/c1-23(21(26)13-27-2)12-20(25)24-16(11-15(22-24)19-6-5-9-30-19)14-7-8-17(28-3)18(10-14)29-4/h5-10,16H,11-13H2,1-4H3/t16-/m0/s1.

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

N-[2-[(3S)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-methoxy-N-methylacetamide has a molecular weight of 431.51 g/mol, XLogP of 2.55, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(3S)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-methoxy-N-methylacetamide is sourced from PubChem (CID 93131138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).