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

C25H29N3O4S — CID 53061118

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

ethyl 2-[4-[1-(2-ethoxyanilino)-1-oxobutan-2-yl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate (PubChem CID 53061118) has the molecular formula C25H29N3O4S and a molecular weight of 467.59 g/mol. Its IUPAC name is ethyl 2-[4-[1-(2-ethoxyanilino)-1-oxobutan-2-yl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[4-[1-(2-ethoxyanilino)-1-oxobutan-2-yl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate
• PubChem CID: 53061118
• Molecular Formula: C25H29N3O4S
• Molecular Weight: 467.59 g/mol
• Exact Mass: 467.19
• IUPAC Name: ethyl 2-[4-[1-(2-ethoxyanilino)-1-oxobutan-2-yl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate
• SMILES: CCOC(=O)CC1=CC(SC(CC)C(=O)Nc2ccccc2OCC)=Nc2ccccc2N1
• InChI: InChI=1S/C25H29N3O4S/c1-4-22(25(30)28-20-13-9-10-14-21(20)31-5-2)33-23-15-17(16-24(29)32-6-3)26-18-11-7-8-12-19(18)27-23/h7-15,22,26H,4-6,16H2,1-3H3,(H,28,30)
• InChIKey: UDVLTILGSWPUNK-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 89.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.59
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[4-[1-(2-ethoxyanilino)-1-oxobutan-2-yl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate (CID 53061118) is ethyl 2-[4-[1-(2-ethoxyanilino)-1-oxobutan-2-yl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate.

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

The canonical SMILES for ethyl 2-[4-[1-(2-ethoxyanilino)-1-oxobutan-2-yl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate is CCOC(=O)CC1=CC(SC(CC)C(=O)Nc2ccccc2OCC)=Nc2ccccc2N1.

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

The InChIKey is UDVLTILGSWPUNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O4S/c1-4-22(25(30)28-20-13-9-10-14-21(20)31-5-2)33-23-15-17(16-24(29)32-6-3)26-18-11-7-8-12-19(18)27-23/h7-15,22,26H,4-6,16H2,1-3H3,(H,28,30).

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

ethyl 2-[4-[1-(2-ethoxyanilino)-1-oxobutan-2-yl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate has a molecular weight of 467.59 g/mol, XLogP of 5.53, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[1-(2-ethoxyanilino)-1-oxobutan-2-yl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate is sourced from PubChem (CID 53061118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).