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

C29H36ClN5O3S — CID 42814000

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

2-[3-tert-butyl-1-(3-chlorophenyl)-4-(2-methoxyphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[2-(dimethylamino)ethyl]acetamide (PubChem CID 42814000) has the molecular formula C29H36ClN5O3S and a molecular weight of 570.16 g/mol. Its IUPAC name is 2-[3-tert-butyl-1-(3-chlorophenyl)-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-[3-tert-butyl-1-(3-chlorophenyl)-4-(2-methoxyphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[2-(dimethylamino)ethyl]acetamide
• PubChem CID: 42814000
• Molecular Formula: C29H36ClN5O3S
• Molecular Weight: 570.16 g/mol
• Exact Mass: 569.22
• IUPAC Name: 2-[3-tert-butyl-1-(3-chlorophenyl)-4-(2-methoxyphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[2-(dimethylamino)ethyl]acetamide
• SMILES: COc1ccccc1C1SCC(=O)N(CC(=O)NCCN(C)C)c2c1c(C(C)(C)C)nn2-c1cccc(Cl)c1
• InChI: InChI=1S/C29H36ClN5O3S/c1-29(2,3)27-25-26(21-12-7-8-13-22(21)38-6)39-18-24(37)34(17-23(36)31-14-15-33(4)5)28(25)35(32-27)20-11-9-10-19(30)16-20/h7-13,16,26H,14-15,17-18H2,1-6H3,(H,31,36)
• InChIKey: NNOMHFDRGJECEM-UHFFFAOYSA-N
• XLogP: 4.68
• 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	570.16
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[3-tert-butyl-1-(3-chlorophenyl)-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-[3-tert-butyl-1-(3-chlorophenyl)-4-(2-methoxyphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[2-(dimethylamino)ethyl]acetamide (CID 42814000) is 2-[3-tert-butyl-1-(3-chlorophenyl)-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-[3-tert-butyl-1-(3-chlorophenyl)-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-[3-tert-butyl-1-(3-chlorophenyl)-4-(2-methoxyphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[2-(dimethylamino)ethyl]acetamide is COc1ccccc1C1SCC(=O)N(CC(=O)NCCN(C)C)c2c1c(C(C)(C)C)nn2-c1cccc(Cl)c1.

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

The InChIKey is NNOMHFDRGJECEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36ClN5O3S/c1-29(2,3)27-25-26(21-12-7-8-13-22(21)38-6)39-18-24(37)34(17-23(36)31-14-15-33(4)5)28(25)35(32-27)20-11-9-10-19(30)16-20/h7-13,16,26H,14-15,17-18H2,1-6H3,(H,31,36).

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

2-[3-tert-butyl-1-(3-chlorophenyl)-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 570.16 g/mol, XLogP of 4.68, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-tert-butyl-1-(3-chlorophenyl)-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 42814000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).