2-chloro-N-[2-[(3S)-3-(2,5-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)benzamide

C30H33ClN4O5S — CID 98374083

About 2-chloro-N-[2-[(3S)-3-(2,5-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)benzamide

2-chloro-N-[2-[(3S)-3-(2,5-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)benzamide (PubChem CID 98374083) has the molecular formula C30H33ClN4O5S and a molecular weight of 597.14 g/mol. Its IUPAC name is 2-chloro-N-[2-[(3S)-3-(2,5-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)benzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[2-[(3S)-3-(2,5-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)benzamide
• PubChem CID: 98374083
• Molecular Formula: C30H33ClN4O5S
• Molecular Weight: 597.14 g/mol
• Exact Mass: 596.19
• IUPAC Name: 2-chloro-N-[2-[(3S)-3-(2,5-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)benzamide
• SMILES: COc1ccc(OC)c([C@@H]2CC(c3cccs3)=NN2C(=O)CN(CCN2CCOCC2)C(=O)c2ccccc2Cl)c1
• InChI: InChI=1S/C30H33ClN4O5S/c1-38-21-9-10-27(39-2)23(18-21)26-19-25(28-8-5-17-41-28)32-35(26)29(36)20-34(12-11-33-13-15-40-16-14-33)30(37)22-6-3-4-7-24(22)31/h3-10,17-18,26H,11-16,19-20H2,1-2H3/t26-/m0/s1
• InChIKey: MVDXGFRUBIXCOX-SANMLTNESA-N
• XLogP: 4.57
• TPSA: 83.91 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.14
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-chloro-N-[2-[(3S)-3-(2,5-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)benzamide (CID 98374083) is 2-chloro-N-[2-[(3S)-3-(2,5-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)benzamide.

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

The canonical SMILES for 2-chloro-N-[2-[(3S)-3-(2,5-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)benzamide is COc1ccc(OC)c([C@@H]2CC(c3cccs3)=NN2C(=O)CN(CCN2CCOCC2)C(=O)c2ccccc2Cl)c1.

What is the InChIKey of 2-chloro-N-[2-[(3S)-3-(2,5-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)benzamide?

The InChIKey is MVDXGFRUBIXCOX-SANMLTNESA-N. The full InChI is InChI=1S/C30H33ClN4O5S/c1-38-21-9-10-27(39-2)23(18-21)26-19-25(28-8-5-17-41-28)32-35(26)29(36)20-34(12-11-33-13-15-40-16-14-33)30(37)22-6-3-4-7-24(22)31/h3-10,17-18,26H,11-16,19-20H2,1-2H3/t26-/m0/s1.

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

2-chloro-N-[2-[(3S)-3-(2,5-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)benzamide has a molecular weight of 597.14 g/mol, XLogP of 4.57, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[2-[(3S)-3-(2,5-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)benzamide is sourced from PubChem (CID 98374083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).