ethyl 2-[4-[(2S)-1-(2,5-difluoroanilino)-1-oxobutan-2-yl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate

C23H23F2N3O3S — CID 95066139

About ethyl 2-[4-[(2S)-1-(2,5-difluoroanilino)-1-oxobutan-2-yl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate

ethyl 2-[4-[(2S)-1-(2,5-difluoroanilino)-1-oxobutan-2-yl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate (PubChem CID 95066139) has the molecular formula C23H23F2N3O3S and a molecular weight of 459.52 g/mol. Its IUPAC name is ethyl 2-[4-[(2S)-1-(2,5-difluoroanilino)-1-oxobutan-2-yl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[4-[(2S)-1-(2,5-difluoroanilino)-1-oxobutan-2-yl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate
• PubChem CID: 95066139
• Molecular Formula: C23H23F2N3O3S
• Molecular Weight: 459.52 g/mol
• Exact Mass: 459.14
• IUPAC Name: ethyl 2-[4-[(2S)-1-(2,5-difluoroanilino)-1-oxobutan-2-yl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate
• SMILES: CCOC(=O)CC1=CC(S[C@@H](CC)C(=O)Nc2cc(F)ccc2F)=Nc2ccccc2N1
• InChI: InChI=1S/C23H23F2N3O3S/c1-3-20(23(30)28-19-11-14(24)9-10-16(19)25)32-21-12-15(13-22(29)31-4-2)26-17-7-5-6-8-18(17)27-21/h5-12,20,26H,3-4,13H2,1-2H3,(H,28,30)/t20-/m0/s1
• InChIKey: LFUDKDJWDRWCPM-FQEVSTJZSA-N
• XLogP: 5.41
• TPSA: 79.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.52
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(2S)-1-(2,5-difluoroanilino)-1-oxobutan-2-yl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate?

The IUPAC name of ethyl 2-[4-[(2S)-1-(2,5-difluoroanilino)-1-oxobutan-2-yl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate (CID 95066139) is ethyl 2-[4-[(2S)-1-(2,5-difluoroanilino)-1-oxobutan-2-yl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate.

What is the SMILES notation for ethyl 2-[4-[(2S)-1-(2,5-difluoroanilino)-1-oxobutan-2-yl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate?

The canonical SMILES for ethyl 2-[4-[(2S)-1-(2,5-difluoroanilino)-1-oxobutan-2-yl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate is CCOC(=O)CC1=CC(S[C@@H](CC)C(=O)Nc2cc(F)ccc2F)=Nc2ccccc2N1.

What is the InChIKey of ethyl 2-[4-[(2S)-1-(2,5-difluoroanilino)-1-oxobutan-2-yl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate?

The InChIKey is LFUDKDJWDRWCPM-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H23F2N3O3S/c1-3-20(23(30)28-19-11-14(24)9-10-16(19)25)32-21-12-15(13-22(29)31-4-2)26-17-7-5-6-8-18(17)27-21/h5-12,20,26H,3-4,13H2,1-2H3,(H,28,30)/t20-/m0/s1.

What are the key properties of ethyl 2-[4-[(2S)-1-(2,5-difluoroanilino)-1-oxobutan-2-yl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate?

ethyl 2-[4-[(2S)-1-(2,5-difluoroanilino)-1-oxobutan-2-yl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate has a molecular weight of 459.52 g/mol, XLogP of 5.41, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[(2S)-1-(2,5-difluoroanilino)-1-oxobutan-2-yl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate is sourced from PubChem (CID 95066139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).