(4R)-1-(2-chlorophenyl)-4-(3-methoxy-4-prop-2-enoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one

C23H22ClN3O3S — CID 136807455

About (4R)-1-(2-chlorophenyl)-4-(3-methoxy-4-prop-2-enoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one

(4R)-1-(2-chlorophenyl)-4-(3-methoxy-4-prop-2-enoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (PubChem CID 136807455) has the molecular formula C23H22ClN3O3S and a molecular weight of 455.97 g/mol. Its IUPAC name is (4R)-1-(2-chlorophenyl)-4-(3-methoxy-4-prop-2-enoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.

Molecular Properties

• Compound Name: (4R)-1-(2-chlorophenyl)-4-(3-methoxy-4-prop-2-enoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
• PubChem CID: 136807455
• Molecular Formula: C23H22ClN3O3S
• Molecular Weight: 455.97 g/mol
• Exact Mass: 455.11
• IUPAC Name: (4R)-1-(2-chlorophenyl)-4-(3-methoxy-4-prop-2-enoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
• SMILES: C=CCOc1ccc([C@H]2SCC(=O)Nc3c2c(C)nn3-c2ccccc2Cl)cc1OC
• InChI: InChI=1S/C23H22ClN3O3S/c1-4-11-30-18-10-9-15(12-19(18)29-3)22-21-14(2)26-27(17-8-6-5-7-16(17)24)23(21)25-20(28)13-31-22/h4-10,12,22H,1,11,13H2,2-3H3,(H,25,28)/t22-/m1/s1
• InChIKey: XAEIAHPMNGRYMW-JOCHJYFZSA-N
• XLogP: 5.18
• TPSA: 65.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.97
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R)-1-(2-chlorophenyl)-4-(3-methoxy-4-prop-2-enoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?

The IUPAC name of (4R)-1-(2-chlorophenyl)-4-(3-methoxy-4-prop-2-enoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (CID 136807455) is (4R)-1-(2-chlorophenyl)-4-(3-methoxy-4-prop-2-enoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.

What is the SMILES notation for (4R)-1-(2-chlorophenyl)-4-(3-methoxy-4-prop-2-enoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?

The canonical SMILES for (4R)-1-(2-chlorophenyl)-4-(3-methoxy-4-prop-2-enoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is C=CCOc1ccc([C@H]2SCC(=O)Nc3c2c(C)nn3-c2ccccc2Cl)cc1OC.

What is the InChIKey of (4R)-1-(2-chlorophenyl)-4-(3-methoxy-4-prop-2-enoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?

The InChIKey is XAEIAHPMNGRYMW-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H22ClN3O3S/c1-4-11-30-18-10-9-15(12-19(18)29-3)22-21-14(2)26-27(17-8-6-5-7-16(17)24)23(21)25-20(28)13-31-22/h4-10,12,22H,1,11,13H2,2-3H3,(H,25,28)/t22-/m1/s1.

What are the key properties of (4R)-1-(2-chlorophenyl)-4-(3-methoxy-4-prop-2-enoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?

(4R)-1-(2-chlorophenyl)-4-(3-methoxy-4-prop-2-enoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one has a molecular weight of 455.97 g/mol, XLogP of 5.18, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-1-(2-chlorophenyl)-4-(3-methoxy-4-prop-2-enoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 136807455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).