2-[4-(2-chlorophenyl)-3-(2,6-dimethoxyphenyl)-1-(2,4-dimethylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-cyclopropylacetamide

C33H33ClN4O4S — CID 71957316

About 2-[4-(2-chlorophenyl)-3-(2,6-dimethoxyphenyl)-1-(2,4-dimethylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-cyclopropylacetamide

2-[4-(2-chlorophenyl)-3-(2,6-dimethoxyphenyl)-1-(2,4-dimethylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-cyclopropylacetamide (PubChem CID 71957316) has the molecular formula C33H33ClN4O4S and a molecular weight of 617.17 g/mol. Its IUPAC name is 2-[4-(2-chlorophenyl)-3-(2,6-dimethoxyphenyl)-1-(2,4-dimethylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-cyclopropylacetamide.

Molecular Properties

• Compound Name: 2-[4-(2-chlorophenyl)-3-(2,6-dimethoxyphenyl)-1-(2,4-dimethylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-cyclopropylacetamide
• PubChem CID: 71957316
• Molecular Formula: C33H33ClN4O4S
• Molecular Weight: 617.17 g/mol
• Exact Mass: 616.19
• IUPAC Name: 2-[4-(2-chlorophenyl)-3-(2,6-dimethoxyphenyl)-1-(2,4-dimethylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-cyclopropylacetamide
• SMILES: COc1cccc(OC)c1-c1nn(-c2ccc(C)cc2C)c2c1C(c1ccccc1Cl)SCC(=O)N2CC(=O)NC1CC1
• InChI: InChI=1S/C33H33ClN4O4S/c1-19-12-15-24(20(2)16-19)38-33-30(31(36-38)29-25(41-3)10-7-11-26(29)42-4)32(22-8-5-6-9-23(22)34)43-18-28(40)37(33)17-27(39)35-21-13-14-21/h5-12,15-16,21,32H,13-14,17-18H2,1-4H3,(H,35,39)
• InChIKey: YLDOODUCTCVSPI-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 85.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.17
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-chlorophenyl)-3-(2,6-dimethoxyphenyl)-1-(2,4-dimethylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-cyclopropylacetamide?

The IUPAC name of 2-[4-(2-chlorophenyl)-3-(2,6-dimethoxyphenyl)-1-(2,4-dimethylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-cyclopropylacetamide (CID 71957316) is 2-[4-(2-chlorophenyl)-3-(2,6-dimethoxyphenyl)-1-(2,4-dimethylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-cyclopropylacetamide.

What is the SMILES notation for 2-[4-(2-chlorophenyl)-3-(2,6-dimethoxyphenyl)-1-(2,4-dimethylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-cyclopropylacetamide?

The canonical SMILES for 2-[4-(2-chlorophenyl)-3-(2,6-dimethoxyphenyl)-1-(2,4-dimethylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-cyclopropylacetamide is COc1cccc(OC)c1-c1nn(-c2ccc(C)cc2C)c2c1C(c1ccccc1Cl)SCC(=O)N2CC(=O)NC1CC1.

What is the InChIKey of 2-[4-(2-chlorophenyl)-3-(2,6-dimethoxyphenyl)-1-(2,4-dimethylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-cyclopropylacetamide?

The InChIKey is YLDOODUCTCVSPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33ClN4O4S/c1-19-12-15-24(20(2)16-19)38-33-30(31(36-38)29-25(41-3)10-7-11-26(29)42-4)32(22-8-5-6-9-23(22)34)43-18-28(40)37(33)17-27(39)35-21-13-14-21/h5-12,15-16,21,32H,13-14,17-18H2,1-4H3,(H,35,39).

What are the key properties of 2-[4-(2-chlorophenyl)-3-(2,6-dimethoxyphenyl)-1-(2,4-dimethylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-cyclopropylacetamide?

2-[4-(2-chlorophenyl)-3-(2,6-dimethoxyphenyl)-1-(2,4-dimethylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-cyclopropylacetamide has a molecular weight of 617.17 g/mol, XLogP of 6.27, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(2-chlorophenyl)-3-(2,6-dimethoxyphenyl)-1-(2,4-dimethylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-cyclopropylacetamide is sourced from PubChem (CID 71957316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).