2-[(4S)-3-(4-chlorophenyl)-4-(2-methoxyphenyl)-1-(4-methoxyphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide

C33H33ClN4O5S — CID 98441111

About 2-[(4S)-3-(4-chlorophenyl)-4-(2-methoxyphenyl)-1-(4-methoxyphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide

2-[(4S)-3-(4-chlorophenyl)-4-(2-methoxyphenyl)-1-(4-methoxyphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide (PubChem CID 98441111) has the molecular formula C33H33ClN4O5S and a molecular weight of 633.17 g/mol. Its IUPAC name is 2-[(4S)-3-(4-chlorophenyl)-4-(2-methoxyphenyl)-1-(4-methoxyphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide.

Molecular Properties

• Compound Name: 2-[(4S)-3-(4-chlorophenyl)-4-(2-methoxyphenyl)-1-(4-methoxyphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
• PubChem CID: 98441111
• Molecular Formula: C33H33ClN4O5S
• Molecular Weight: 633.17 g/mol
• Exact Mass: 632.19
• IUPAC Name: 2-[(4S)-3-(4-chlorophenyl)-4-(2-methoxyphenyl)-1-(4-methoxyphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
• SMILES: COc1ccc(-n2nc(-c3ccc(Cl)cc3)c3c2N(CC(=O)NC[C@H]2CCCO2)C(=O)CS[C@@H]3c2ccccc2OC)cc1
• InChI: InChI=1S/C33H33ClN4O5S/c1-41-24-15-13-23(14-16-24)38-33-30(31(36-38)21-9-11-22(34)12-10-21)32(26-7-3-4-8-27(26)42-2)44-20-29(40)37(33)19-28(39)35-18-25-6-5-17-43-25/h3-4,7-16,25,32H,5-6,17-20H2,1-2H3,(H,35,39)/t25-,32-/m1/s1
• InChIKey: HDJRESIKYLUNEU-NLGDKJDOSA-N
• XLogP: 5.67
• TPSA: 94.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.17
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-3-(4-chlorophenyl)-4-(2-methoxyphenyl)-1-(4-methoxyphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide?

The IUPAC name of 2-[(4S)-3-(4-chlorophenyl)-4-(2-methoxyphenyl)-1-(4-methoxyphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide (CID 98441111) is 2-[(4S)-3-(4-chlorophenyl)-4-(2-methoxyphenyl)-1-(4-methoxyphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide.

What is the SMILES notation for 2-[(4S)-3-(4-chlorophenyl)-4-(2-methoxyphenyl)-1-(4-methoxyphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide?

The canonical SMILES for 2-[(4S)-3-(4-chlorophenyl)-4-(2-methoxyphenyl)-1-(4-methoxyphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide is COc1ccc(-n2nc(-c3ccc(Cl)cc3)c3c2N(CC(=O)NC[C@H]2CCCO2)C(=O)CS[C@@H]3c2ccccc2OC)cc1.

What is the InChIKey of 2-[(4S)-3-(4-chlorophenyl)-4-(2-methoxyphenyl)-1-(4-methoxyphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide?

The InChIKey is HDJRESIKYLUNEU-NLGDKJDOSA-N. The full InChI is InChI=1S/C33H33ClN4O5S/c1-41-24-15-13-23(14-16-24)38-33-30(31(36-38)21-9-11-22(34)12-10-21)32(26-7-3-4-8-27(26)42-2)44-20-29(40)37(33)19-28(39)35-18-25-6-5-17-43-25/h3-4,7-16,25,32H,5-6,17-20H2,1-2H3,(H,35,39)/t25-,32-/m1/s1.

What are the key properties of 2-[(4S)-3-(4-chlorophenyl)-4-(2-methoxyphenyl)-1-(4-methoxyphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide?

2-[(4S)-3-(4-chlorophenyl)-4-(2-methoxyphenyl)-1-(4-methoxyphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide has a molecular weight of 633.17 g/mol, XLogP of 5.67, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4S)-3-(4-chlorophenyl)-4-(2-methoxyphenyl)-1-(4-methoxyphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide is sourced from PubChem (CID 98441111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).