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

C30H25ClN4O3S2 — CID 98419365

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

2-[(4S)-4-(3-chlorophenyl)-1-(2-methylphenyl)-7-oxo-3-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(furan-2-ylmethyl)acetamide (PubChem CID 98419365) has the molecular formula C30H25ClN4O3S2 and a molecular weight of 589.14 g/mol. Its IUPAC name is 2-[(4S)-4-(3-chlorophenyl)-1-(2-methylphenyl)-7-oxo-3-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(furan-2-ylmethyl)acetamide.

Molecular Properties

• Compound Name: 2-[(4S)-4-(3-chlorophenyl)-1-(2-methylphenyl)-7-oxo-3-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(furan-2-ylmethyl)acetamide
• PubChem CID: 98419365
• Molecular Formula: C30H25ClN4O3S2
• Molecular Weight: 589.14 g/mol
• Exact Mass: 588.11
• IUPAC Name: 2-[(4S)-4-(3-chlorophenyl)-1-(2-methylphenyl)-7-oxo-3-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(furan-2-ylmethyl)acetamide
• SMILES: Cc1ccccc1-n1nc(-c2cccs2)c2c1N(CC(=O)NCc1ccco1)C(=O)CS[C@H]2c1cccc(Cl)c1
• InChI: InChI=1S/C30H25ClN4O3S2/c1-19-7-2-3-11-23(19)35-30-27(28(33-35)24-12-6-14-39-24)29(20-8-4-9-21(31)15-20)40-18-26(37)34(30)17-25(36)32-16-22-10-5-13-38-22/h2-15,29H,16-18H2,1H3,(H,32,36)/t29-/m0/s1
• InChIKey: TZONAMYTSNGLRJ-LJAQVGFWSA-N
• XLogP: 6.64
• TPSA: 80.37 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	589.14
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[(4S)-4-(3-chlorophenyl)-1-(2-methylphenyl)-7-oxo-3-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(furan-2-ylmethyl)acetamide (CID 98419365) is 2-[(4S)-4-(3-chlorophenyl)-1-(2-methylphenyl)-7-oxo-3-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(furan-2-ylmethyl)acetamide.

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

The canonical SMILES for 2-[(4S)-4-(3-chlorophenyl)-1-(2-methylphenyl)-7-oxo-3-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(furan-2-ylmethyl)acetamide is Cc1ccccc1-n1nc(-c2cccs2)c2c1N(CC(=O)NCc1ccco1)C(=O)CS[C@H]2c1cccc(Cl)c1.

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

The InChIKey is TZONAMYTSNGLRJ-LJAQVGFWSA-N. The full InChI is InChI=1S/C30H25ClN4O3S2/c1-19-7-2-3-11-23(19)35-30-27(28(33-35)24-12-6-14-39-24)29(20-8-4-9-21(31)15-20)40-18-26(37)34(30)17-25(36)32-16-22-10-5-13-38-22/h2-15,29H,16-18H2,1H3,(H,32,36)/t29-/m0/s1.

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

2-[(4S)-4-(3-chlorophenyl)-1-(2-methylphenyl)-7-oxo-3-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(furan-2-ylmethyl)acetamide has a molecular weight of 589.14 g/mol, XLogP of 6.64, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4S)-4-(3-chlorophenyl)-1-(2-methylphenyl)-7-oxo-3-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(furan-2-ylmethyl)acetamide is sourced from PubChem (CID 98419365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).