ethyl 2-[4-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate

C24H27N3O3S — CID 53061050

About ethyl 2-[4-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate

ethyl 2-[4-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate (PubChem CID 53061050) has the molecular formula C24H27N3O3S and a molecular weight of 437.57 g/mol. Its IUPAC name is ethyl 2-[4-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[4-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate
• PubChem CID: 53061050
• Molecular Formula: C24H27N3O3S
• Molecular Weight: 437.57 g/mol
• Exact Mass: 437.18
• IUPAC Name: ethyl 2-[4-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate
• SMILES: CCOC(=O)CC1=CC(SCC(=O)Nc2c(C)cc(C)cc2C)=Nc2ccccc2N1
• InChI: InChI=1S/C24H27N3O3S/c1-5-30-23(29)13-18-12-22(26-20-9-7-6-8-19(20)25-18)31-14-21(28)27-24-16(3)10-15(2)11-17(24)4/h6-12,25H,5,13-14H2,1-4H3,(H,27,28)
• InChIKey: JFPARGBEJQXPFW-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 79.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.57
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate?

The IUPAC name of ethyl 2-[4-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate (CID 53061050) is ethyl 2-[4-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate.

What is the SMILES notation for ethyl 2-[4-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate?

The canonical SMILES for ethyl 2-[4-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate is CCOC(=O)CC1=CC(SCC(=O)Nc2c(C)cc(C)cc2C)=Nc2ccccc2N1.

What is the InChIKey of ethyl 2-[4-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate?

The InChIKey is JFPARGBEJQXPFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O3S/c1-5-30-23(29)13-18-12-22(26-20-9-7-6-8-19(20)25-18)31-14-21(28)27-24-16(3)10-15(2)11-17(24)4/h6-12,25H,5,13-14H2,1-4H3,(H,27,28).

What are the key properties of ethyl 2-[4-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate?

ethyl 2-[4-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate has a molecular weight of 437.57 g/mol, XLogP of 5.28, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate is sourced from PubChem (CID 53061050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).