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

C30H39N5O3S — CID 98433560

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

2-[(4R)-3-tert-butyl-1-(4-methoxyphenyl)-4-(3-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[2-(dimethylamino)ethyl]acetamide (PubChem CID 98433560) has the molecular formula C30H39N5O3S and a molecular weight of 549.74 g/mol. Its IUPAC name is 2-[(4R)-3-tert-butyl-1-(4-methoxyphenyl)-4-(3-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[2-(dimethylamino)ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[(4R)-3-tert-butyl-1-(4-methoxyphenyl)-4-(3-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[2-(dimethylamino)ethyl]acetamide
• PubChem CID: 98433560
• Molecular Formula: C30H39N5O3S
• Molecular Weight: 549.74 g/mol
• Exact Mass: 549.28
• IUPAC Name: 2-[(4R)-3-tert-butyl-1-(4-methoxyphenyl)-4-(3-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[2-(dimethylamino)ethyl]acetamide
• SMILES: COc1ccc(-n2nc(C(C)(C)C)c3c2N(CC(=O)NCCN(C)C)C(=O)CS[C@@H]3c2cccc(C)c2)cc1
• InChI: InChI=1S/C30H39N5O3S/c1-20-9-8-10-21(17-20)27-26-28(30(2,3)4)32-35(22-11-13-23(38-7)14-12-22)29(26)34(25(37)19-39-27)18-24(36)31-15-16-33(5)6/h8-14,17,27H,15-16,18-19H2,1-7H3,(H,31,36)/t27-/m1/s1
• InChIKey: JZWOPIVOTHVHDK-HHHXNRCGSA-N
• XLogP: 4.33
• TPSA: 79.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.74
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[(4R)-3-tert-butyl-1-(4-methoxyphenyl)-4-(3-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[2-(dimethylamino)ethyl]acetamide (CID 98433560) is 2-[(4R)-3-tert-butyl-1-(4-methoxyphenyl)-4-(3-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[2-(dimethylamino)ethyl]acetamide.

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

The canonical SMILES for 2-[(4R)-3-tert-butyl-1-(4-methoxyphenyl)-4-(3-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[2-(dimethylamino)ethyl]acetamide is COc1ccc(-n2nc(C(C)(C)C)c3c2N(CC(=O)NCCN(C)C)C(=O)CS[C@@H]3c2cccc(C)c2)cc1.

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

The InChIKey is JZWOPIVOTHVHDK-HHHXNRCGSA-N. The full InChI is InChI=1S/C30H39N5O3S/c1-20-9-8-10-21(17-20)27-26-28(30(2,3)4)32-35(22-11-13-23(38-7)14-12-22)29(26)34(25(37)19-39-27)18-24(36)31-15-16-33(5)6/h8-14,17,27H,15-16,18-19H2,1-7H3,(H,31,36)/t27-/m1/s1.

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

2-[(4R)-3-tert-butyl-1-(4-methoxyphenyl)-4-(3-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[2-(dimethylamino)ethyl]acetamide has a molecular weight of 549.74 g/mol, XLogP of 4.33, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4R)-3-tert-butyl-1-(4-methoxyphenyl)-4-(3-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[2-(dimethylamino)ethyl]acetamide is sourced from PubChem (CID 98433560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).