1,3-dimethyl-4-[4-(4-methylphenoxy)phenyl]-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one

C21H21N3O2S — CID 136640049

About 1,3-dimethyl-4-[4-(4-methylphenoxy)phenyl]-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one

1,3-dimethyl-4-[4-(4-methylphenoxy)phenyl]-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (PubChem CID 136640049) has the molecular formula C21H21N3O2S and a molecular weight of 379.49 g/mol. Its IUPAC name is 1,3-dimethyl-4-[4-(4-methylphenoxy)phenyl]-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.

Molecular Properties

• Compound Name: 1,3-dimethyl-4-[4-(4-methylphenoxy)phenyl]-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
• PubChem CID: 136640049
• Molecular Formula: C21H21N3O2S
• Molecular Weight: 379.49 g/mol
• Exact Mass: 379.14
• IUPAC Name: 1,3-dimethyl-4-[4-(4-methylphenoxy)phenyl]-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
• SMILES: Cc1ccc(Oc2ccc(C3SCC(=O)Nc4c3c(C)nn4C)cc2)cc1
• InChI: InChI=1S/C21H21N3O2S/c1-13-4-8-16(9-5-13)26-17-10-6-15(7-11-17)20-19-14(2)23-24(3)21(19)22-18(25)12-27-20/h4-11,20H,12H2,1-3H3,(H,22,25)
• InChIKey: RBGVQDLJQZEGBD-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	379.49
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-4-[4-(4-methylphenoxy)phenyl]-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?

The IUPAC name of 1,3-dimethyl-4-[4-(4-methylphenoxy)phenyl]-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (CID 136640049) is 1,3-dimethyl-4-[4-(4-methylphenoxy)phenyl]-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.

What is the SMILES notation for 1,3-dimethyl-4-[4-(4-methylphenoxy)phenyl]-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?

The canonical SMILES for 1,3-dimethyl-4-[4-(4-methylphenoxy)phenyl]-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is Cc1ccc(Oc2ccc(C3SCC(=O)Nc4c3c(C)nn4C)cc2)cc1.

What is the InChIKey of 1,3-dimethyl-4-[4-(4-methylphenoxy)phenyl]-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?

The InChIKey is RBGVQDLJQZEGBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2S/c1-13-4-8-16(9-5-13)26-17-10-6-15(7-11-17)20-19-14(2)23-24(3)21(19)22-18(25)12-27-20/h4-11,20H,12H2,1-3H3,(H,22,25).

What are the key properties of 1,3-dimethyl-4-[4-(4-methylphenoxy)phenyl]-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?

1,3-dimethyl-4-[4-(4-methylphenoxy)phenyl]-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one has a molecular weight of 379.49 g/mol, XLogP of 4.60, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-dimethyl-4-[4-(4-methylphenoxy)phenyl]-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 136640049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).