(4S)-4-[4-(diethylamino)phenyl]-3-methyl-1-(4-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one

C24H28N4OS — CID 136807564

About (4S)-4-[4-(diethylamino)phenyl]-3-methyl-1-(4-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one

(4S)-4-[4-(diethylamino)phenyl]-3-methyl-1-(4-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (PubChem CID 136807564) has the molecular formula C24H28N4OS and a molecular weight of 420.58 g/mol. Its IUPAC name is (4S)-4-[4-(diethylamino)phenyl]-3-methyl-1-(4-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.

Molecular Properties

• Compound Name: (4S)-4-[4-(diethylamino)phenyl]-3-methyl-1-(4-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
• PubChem CID: 136807564
• Molecular Formula: C24H28N4OS
• Molecular Weight: 420.58 g/mol
• Exact Mass: 420.20
• IUPAC Name: (4S)-4-[4-(diethylamino)phenyl]-3-methyl-1-(4-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
• SMILES: CCN(CC)c1ccc([C@@H]2SCC(=O)Nc3c2c(C)nn3-c2ccc(C)cc2)cc1
• InChI: InChI=1S/C24H28N4OS/c1-5-27(6-2)19-13-9-18(10-14-19)23-22-17(4)26-28(20-11-7-16(3)8-12-20)24(22)25-21(29)15-30-23/h7-14,23H,5-6,15H2,1-4H3,(H,25,29)/t23-/m0/s1
• InChIKey: FDBAMZHIFDNFOK-QHCPKHFHSA-N
• XLogP: 5.11
• TPSA: 50.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	420.58
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (4S)-4-[4-(diethylamino)phenyl]-3-methyl-1-(4-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (CID 136807564) is (4S)-4-[4-(diethylamino)phenyl]-3-methyl-1-(4-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.

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

The canonical SMILES for (4S)-4-[4-(diethylamino)phenyl]-3-methyl-1-(4-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is CCN(CC)c1ccc([C@@H]2SCC(=O)Nc3c2c(C)nn3-c2ccc(C)cc2)cc1.

What is the InChIKey of (4S)-4-[4-(diethylamino)phenyl]-3-methyl-1-(4-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?

The InChIKey is FDBAMZHIFDNFOK-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H28N4OS/c1-5-27(6-2)19-13-9-18(10-14-19)23-22-17(4)26-28(20-11-7-16(3)8-12-20)24(22)25-21(29)15-30-23/h7-14,23H,5-6,15H2,1-4H3,(H,25,29)/t23-/m0/s1.

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

(4S)-4-[4-(diethylamino)phenyl]-3-methyl-1-(4-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one has a molecular weight of 420.58 g/mol, XLogP of 5.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[4-(diethylamino)phenyl]-3-methyl-1-(4-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 136807564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).