ethyl 2-[4-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate

C21H19BrFN3O3S — CID 53061093

About ethyl 2-[4-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate

ethyl 2-[4-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate (PubChem CID 53061093) has the molecular formula C21H19BrFN3O3S and a molecular weight of 492.37 g/mol. Its IUPAC name is ethyl 2-[4-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[4-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate
• PubChem CID: 53061093
• Molecular Formula: C21H19BrFN3O3S
• Molecular Weight: 492.37 g/mol
• Exact Mass: 491.03
• IUPAC Name: ethyl 2-[4-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate
• SMILES: CCOC(=O)CC1=CC(SCC(=O)Nc2ccc(Br)cc2F)=Nc2ccccc2N1
• InChI: InChI=1S/C21H19BrFN3O3S/c1-2-29-21(28)11-14-10-20(26-18-6-4-3-5-17(18)24-14)30-12-19(27)25-16-8-7-13(22)9-15(16)23/h3-10,24H,2,11-12H2,1H3,(H,25,27)
• InChIKey: PQUUDHHHYXLJFY-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 79.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.37
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate?

The IUPAC name of ethyl 2-[4-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate (CID 53061093) is ethyl 2-[4-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate.

What is the SMILES notation for ethyl 2-[4-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate?

The canonical SMILES for ethyl 2-[4-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate is CCOC(=O)CC1=CC(SCC(=O)Nc2ccc(Br)cc2F)=Nc2ccccc2N1.

What is the InChIKey of ethyl 2-[4-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate?

The InChIKey is PQUUDHHHYXLJFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrFN3O3S/c1-2-29-21(28)11-14-10-20(26-18-6-4-3-5-17(18)24-14)30-12-19(27)25-16-8-7-13(22)9-15(16)23/h3-10,24H,2,11-12H2,1H3,(H,25,27).

What are the key properties of ethyl 2-[4-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate?

ethyl 2-[4-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate has a molecular weight of 492.37 g/mol, XLogP of 5.25, 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-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate is sourced from PubChem (CID 53061093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).