2-[(4S)-1,3-ditert-butyl-4-(2-methoxyphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[2-(dimethylamino)ethyl]acetamide

C27H41N5O3S — CID 93305716

About 2-[(4S)-1,3-ditert-butyl-4-(2-methoxyphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[2-(dimethylamino)ethyl]acetamide

2-[(4S)-1,3-ditert-butyl-4-(2-methoxyphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[2-(dimethylamino)ethyl]acetamide (PubChem CID 93305716) has the molecular formula C27H41N5O3S and a molecular weight of 515.72 g/mol. Its IUPAC name is 2-[(4S)-1,3-ditert-butyl-4-(2-methoxyphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[2-(dimethylamino)ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[(4S)-1,3-ditert-butyl-4-(2-methoxyphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[2-(dimethylamino)ethyl]acetamide
• PubChem CID: 93305716
• Molecular Formula: C27H41N5O3S
• Molecular Weight: 515.72 g/mol
• Exact Mass: 515.29
• IUPAC Name: 2-[(4S)-1,3-ditert-butyl-4-(2-methoxyphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[2-(dimethylamino)ethyl]acetamide
• SMILES: COc1ccccc1[C@H]1SCC(=O)N(CC(=O)NCCN(C)C)c2c1c(C(C)(C)C)nn2C(C)(C)C
• InChI: InChI=1S/C27H41N5O3S/c1-26(2,3)24-22-23(18-12-10-11-13-19(18)35-9)36-17-21(34)31(16-20(33)28-14-15-30(7)8)25(22)32(29-24)27(4,5)6/h10-13,23H,14-17H2,1-9H3,(H,28,33)/t23-/m1/s1
• InChIKey: XTSUVWHQDVGUJZ-HSZRJFAPSA-N
• XLogP: 3.79
• TPSA: 79.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.72
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-1,3-ditert-butyl-4-(2-methoxyphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[2-(dimethylamino)ethyl]acetamide?

The IUPAC name of 2-[(4S)-1,3-ditert-butyl-4-(2-methoxyphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[2-(dimethylamino)ethyl]acetamide (CID 93305716) is 2-[(4S)-1,3-ditert-butyl-4-(2-methoxyphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[2-(dimethylamino)ethyl]acetamide.

What is the SMILES notation for 2-[(4S)-1,3-ditert-butyl-4-(2-methoxyphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[2-(dimethylamino)ethyl]acetamide?

The canonical SMILES for 2-[(4S)-1,3-ditert-butyl-4-(2-methoxyphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[2-(dimethylamino)ethyl]acetamide is COc1ccccc1[C@H]1SCC(=O)N(CC(=O)NCCN(C)C)c2c1c(C(C)(C)C)nn2C(C)(C)C.

What is the InChIKey of 2-[(4S)-1,3-ditert-butyl-4-(2-methoxyphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[2-(dimethylamino)ethyl]acetamide?

The InChIKey is XTSUVWHQDVGUJZ-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H41N5O3S/c1-26(2,3)24-22-23(18-12-10-11-13-19(18)35-9)36-17-21(34)31(16-20(33)28-14-15-30(7)8)25(22)32(29-24)27(4,5)6/h10-13,23H,14-17H2,1-9H3,(H,28,33)/t23-/m1/s1.

What are the key properties of 2-[(4S)-1,3-ditert-butyl-4-(2-methoxyphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[2-(dimethylamino)ethyl]acetamide?

2-[(4S)-1,3-ditert-butyl-4-(2-methoxyphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[2-(dimethylamino)ethyl]acetamide has a molecular weight of 515.72 g/mol, XLogP of 3.79, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4S)-1,3-ditert-butyl-4-(2-methoxyphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[2-(dimethylamino)ethyl]acetamide is sourced from PubChem (CID 93305716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).