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

C30H23ClFN5O2S2 — CID 98430600

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

2-[(4S)-1-(2-chlorophenyl)-4-(4-fluorophenyl)-7-oxo-3-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(pyridin-4-ylmethyl)acetamide (PubChem CID 98430600) has the molecular formula C30H23ClFN5O2S2 and a molecular weight of 604.13 g/mol. Its IUPAC name is 2-[(4S)-1-(2-chlorophenyl)-4-(4-fluorophenyl)-7-oxo-3-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(pyridin-4-ylmethyl)acetamide.

Molecular Properties

• Compound Name: 2-[(4S)-1-(2-chlorophenyl)-4-(4-fluorophenyl)-7-oxo-3-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(pyridin-4-ylmethyl)acetamide
• PubChem CID: 98430600
• Molecular Formula: C30H23ClFN5O2S2
• Molecular Weight: 604.13 g/mol
• Exact Mass: 603.10
• IUPAC Name: 2-[(4S)-1-(2-chlorophenyl)-4-(4-fluorophenyl)-7-oxo-3-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(pyridin-4-ylmethyl)acetamide
• SMILES: O=C(CN1C(=O)CS[C@@H](c2ccc(F)cc2)c2c(-c3cccs3)nn(-c3ccccc3Cl)c21)NCc1ccncc1
• InChI: InChI=1S/C30H23ClFN5O2S2/c31-22-4-1-2-5-23(22)37-30-27(28(35-37)24-6-3-15-40-24)29(20-7-9-21(32)10-8-20)41-18-26(39)36(30)17-25(38)34-16-19-11-13-33-14-12-19/h1-15,29H,16-18H2,(H,34,38)/t29-/m0/s1
• InChIKey: NSRWUAFGULMRJG-LJAQVGFWSA-N
• XLogP: 6.27
• TPSA: 80.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.13
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[(4S)-1-(2-chlorophenyl)-4-(4-fluorophenyl)-7-oxo-3-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(pyridin-4-ylmethyl)acetamide (CID 98430600) is 2-[(4S)-1-(2-chlorophenyl)-4-(4-fluorophenyl)-7-oxo-3-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(pyridin-4-ylmethyl)acetamide.

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

The canonical SMILES for 2-[(4S)-1-(2-chlorophenyl)-4-(4-fluorophenyl)-7-oxo-3-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(pyridin-4-ylmethyl)acetamide is O=C(CN1C(=O)CS[C@@H](c2ccc(F)cc2)c2c(-c3cccs3)nn(-c3ccccc3Cl)c21)NCc1ccncc1.

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

The InChIKey is NSRWUAFGULMRJG-LJAQVGFWSA-N. The full InChI is InChI=1S/C30H23ClFN5O2S2/c31-22-4-1-2-5-23(22)37-30-27(28(35-37)24-6-3-15-40-24)29(20-7-9-21(32)10-8-20)41-18-26(39)36(30)17-25(38)34-16-19-11-13-33-14-12-19/h1-15,29H,16-18H2,(H,34,38)/t29-/m0/s1.

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

2-[(4S)-1-(2-chlorophenyl)-4-(4-fluorophenyl)-7-oxo-3-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(pyridin-4-ylmethyl)acetamide has a molecular weight of 604.13 g/mol, XLogP of 6.27, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4S)-1-(2-chlorophenyl)-4-(4-fluorophenyl)-7-oxo-3-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(pyridin-4-ylmethyl)acetamide is sourced from PubChem (CID 98430600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).