2-[4-(3-chlorophenyl)-1-(4-methylphenyl)-7-oxo-3-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(oxolan-2-ylmethyl)acetamide

C30H29ClN4O3S2 — CID 71959552

About 2-[4-(3-chlorophenyl)-1-(4-methylphenyl)-7-oxo-3-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(oxolan-2-ylmethyl)acetamide

2-[4-(3-chlorophenyl)-1-(4-methylphenyl)-7-oxo-3-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 71959552) has the molecular formula C30H29ClN4O3S2 and a molecular weight of 593.17 g/mol. Its IUPAC name is 2-[4-(3-chlorophenyl)-1-(4-methylphenyl)-7-oxo-3-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(oxolan-2-ylmethyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-(3-chlorophenyl)-1-(4-methylphenyl)-7-oxo-3-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(oxolan-2-ylmethyl)acetamide
• PubChem CID: 71959552
• Molecular Formula: C30H29ClN4O3S2
• Molecular Weight: 593.17 g/mol
• Exact Mass: 592.14
• IUPAC Name: 2-[4-(3-chlorophenyl)-1-(4-methylphenyl)-7-oxo-3-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(oxolan-2-ylmethyl)acetamide
• SMILES: Cc1ccc(-n2nc(-c3cccs3)c3c2N(CC(=O)NCC2CCCO2)C(=O)CSC3c2cccc(Cl)c2)cc1
• InChI: InChI=1S/C30H29ClN4O3S2/c1-19-9-11-22(12-10-19)35-30-27(28(33-35)24-8-4-14-39-24)29(20-5-2-6-21(31)15-20)40-18-26(37)34(30)17-25(36)32-16-23-7-3-13-38-23/h2,4-6,8-12,14-15,23,29H,3,7,13,16-18H2,1H3,(H,32,36)
• InChIKey: PTCKWPOBDMWBLM-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 76.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.17
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[4-(3-chlorophenyl)-1-(4-methylphenyl)-7-oxo-3-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(oxolan-2-ylmethyl)acetamide (CID 71959552) is 2-[4-(3-chlorophenyl)-1-(4-methylphenyl)-7-oxo-3-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(oxolan-2-ylmethyl)acetamide.

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

The canonical SMILES for 2-[4-(3-chlorophenyl)-1-(4-methylphenyl)-7-oxo-3-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(oxolan-2-ylmethyl)acetamide is Cc1ccc(-n2nc(-c3cccs3)c3c2N(CC(=O)NCC2CCCO2)C(=O)CSC3c2cccc(Cl)c2)cc1.

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

The InChIKey is PTCKWPOBDMWBLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClN4O3S2/c1-19-9-11-22(12-10-19)35-30-27(28(33-35)24-8-4-14-39-24)29(20-5-2-6-21(31)15-20)40-18-26(37)34(30)17-25(36)32-16-23-7-3-13-38-23/h2,4-6,8-12,14-15,23,29H,3,7,13,16-18H2,1H3,(H,32,36).

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

2-[4-(3-chlorophenyl)-1-(4-methylphenyl)-7-oxo-3-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 593.17 g/mol, XLogP of 6.03, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(3-chlorophenyl)-1-(4-methylphenyl)-7-oxo-3-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 71959552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).