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

C30H39N5O4S — CID 42812787

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

2-[1-tert-butyl-4-(2,5-dimethoxyphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[2-(dimethylamino)ethyl]acetamide (PubChem CID 42812787) has the molecular formula C30H39N5O4S and a molecular weight of 565.74 g/mol. Its IUPAC name is 2-[1-tert-butyl-4-(2,5-dimethoxyphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[2-(dimethylamino)ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[1-tert-butyl-4-(2,5-dimethoxyphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[2-(dimethylamino)ethyl]acetamide
• PubChem CID: 42812787
• Molecular Formula: C30H39N5O4S
• Molecular Weight: 565.74 g/mol
• Exact Mass: 565.27
• IUPAC Name: 2-[1-tert-butyl-4-(2,5-dimethoxyphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[2-(dimethylamino)ethyl]acetamide
• SMILES: COc1ccc(OC)c(C2SCC(=O)N(CC(=O)NCCN(C)C)c3c2c(-c2ccccc2)nn3C(C)(C)C)c1
• InChI: InChI=1S/C30H39N5O4S/c1-30(2,3)35-29-26(27(32-35)20-11-9-8-10-12-20)28(22-17-21(38-6)13-14-23(22)39-7)40-19-25(37)34(29)18-24(36)31-15-16-33(4)5/h8-14,17,28H,15-16,18-19H2,1-7H3,(H,31,36)
• InChIKey: YPQAJQJBHVVJMW-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 88.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.74
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[1-tert-butyl-4-(2,5-dimethoxyphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[2-(dimethylamino)ethyl]acetamide (CID 42812787) is 2-[1-tert-butyl-4-(2,5-dimethoxyphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[2-(dimethylamino)ethyl]acetamide.

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

The canonical SMILES for 2-[1-tert-butyl-4-(2,5-dimethoxyphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[2-(dimethylamino)ethyl]acetamide is COc1ccc(OC)c(C2SCC(=O)N(CC(=O)NCCN(C)C)c3c2c(-c2ccccc2)nn3C(C)(C)C)c1.

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

The InChIKey is YPQAJQJBHVVJMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N5O4S/c1-30(2,3)35-29-26(27(32-35)20-11-9-8-10-12-20)28(22-17-21(38-6)13-14-23(22)39-7)40-19-25(37)34(29)18-24(36)31-15-16-33(4)5/h8-14,17,28H,15-16,18-19H2,1-7H3,(H,31,36).

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

2-[1-tert-butyl-4-(2,5-dimethoxyphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[2-(dimethylamino)ethyl]acetamide has a molecular weight of 565.74 g/mol, XLogP of 4.17, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-tert-butyl-4-(2,5-dimethoxyphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[2-(dimethylamino)ethyl]acetamide is sourced from PubChem (CID 42812787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).