2-[(4R)-1-(2-chlorophenyl)-4-(3-chlorophenyl)-7-oxo-3-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-cyclopropylacetamide

C27H22Cl2N4O2S2 — CID 98408129

About 2-[(4R)-1-(2-chlorophenyl)-4-(3-chlorophenyl)-7-oxo-3-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-cyclopropylacetamide

2-[(4R)-1-(2-chlorophenyl)-4-(3-chlorophenyl)-7-oxo-3-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-cyclopropylacetamide (PubChem CID 98408129) has the molecular formula C27H22Cl2N4O2S2 and a molecular weight of 569.54 g/mol. Its IUPAC name is 2-[(4R)-1-(2-chlorophenyl)-4-(3-chlorophenyl)-7-oxo-3-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-cyclopropylacetamide.

Molecular Properties

• Compound Name: 2-[(4R)-1-(2-chlorophenyl)-4-(3-chlorophenyl)-7-oxo-3-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-cyclopropylacetamide
• PubChem CID: 98408129
• Molecular Formula: C27H22Cl2N4O2S2
• Molecular Weight: 569.54 g/mol
• Exact Mass: 568.06
• IUPAC Name: 2-[(4R)-1-(2-chlorophenyl)-4-(3-chlorophenyl)-7-oxo-3-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-cyclopropylacetamide
• SMILES: O=C(CN1C(=O)CS[C@H](c2cccc(Cl)c2)c2c(-c3cccs3)nn(-c3ccccc3Cl)c21)NC1CC1
• InChI: InChI=1S/C27H22Cl2N4O2S2/c28-17-6-3-5-16(13-17)26-24-25(21-9-4-12-36-21)31-33(20-8-2-1-7-19(20)29)27(24)32(23(35)15-37-26)14-22(34)30-18-10-11-18/h1-9,12-13,18,26H,10-11,14-15H2,(H,30,34)/t26-/m1/s1
• InChIKey: CIZLDHJONITRJA-AREMUKBSSA-N
• XLogP: 6.36
• TPSA: 67.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.54
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[(4R)-1-(2-chlorophenyl)-4-(3-chlorophenyl)-7-oxo-3-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-cyclopropylacetamide (CID 98408129) is 2-[(4R)-1-(2-chlorophenyl)-4-(3-chlorophenyl)-7-oxo-3-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-cyclopropylacetamide.

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

The canonical SMILES for 2-[(4R)-1-(2-chlorophenyl)-4-(3-chlorophenyl)-7-oxo-3-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-cyclopropylacetamide is O=C(CN1C(=O)CS[C@H](c2cccc(Cl)c2)c2c(-c3cccs3)nn(-c3ccccc3Cl)c21)NC1CC1.

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

The InChIKey is CIZLDHJONITRJA-AREMUKBSSA-N. The full InChI is InChI=1S/C27H22Cl2N4O2S2/c28-17-6-3-5-16(13-17)26-24-25(21-9-4-12-36-21)31-33(20-8-2-1-7-19(20)29)27(24)32(23(35)15-37-26)14-22(34)30-18-10-11-18/h1-9,12-13,18,26H,10-11,14-15H2,(H,30,34)/t26-/m1/s1.

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

2-[(4R)-1-(2-chlorophenyl)-4-(3-chlorophenyl)-7-oxo-3-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-cyclopropylacetamide has a molecular weight of 569.54 g/mol, XLogP of 6.36, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4R)-1-(2-chlorophenyl)-4-(3-chlorophenyl)-7-oxo-3-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-cyclopropylacetamide is sourced from PubChem (CID 98408129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).