ethyl 2-[4-[1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate

C21H23N3O3S2 — CID 53061131

About ethyl 2-[4-[1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate

ethyl 2-[4-[1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate (PubChem CID 53061131) has the molecular formula C21H23N3O3S2 and a molecular weight of 429.57 g/mol. Its IUPAC name is ethyl 2-[4-[1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[4-[1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate
• PubChem CID: 53061131
• Molecular Formula: C21H23N3O3S2
• Molecular Weight: 429.57 g/mol
• Exact Mass: 429.12
• IUPAC Name: ethyl 2-[4-[1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate
• SMILES: CCOC(=O)CC1=CC(SC(C)C(=O)NCc2cccs2)=Nc2ccccc2N1
• InChI: InChI=1S/C21H23N3O3S2/c1-3-27-20(25)12-15-11-19(24-18-9-5-4-8-17(18)23-15)29-14(2)21(26)22-13-16-7-6-10-28-16/h4-11,14,23H,3,12-13H2,1-2H3,(H,22,26)
• InChIKey: SOKOKXNSLCDGHA-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 79.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.57
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[4-[1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate (CID 53061131) is ethyl 2-[4-[1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate.

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

The canonical SMILES for ethyl 2-[4-[1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate is CCOC(=O)CC1=CC(SC(C)C(=O)NCc2cccs2)=Nc2ccccc2N1.

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

The InChIKey is SOKOKXNSLCDGHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S2/c1-3-27-20(25)12-15-11-19(24-18-9-5-4-8-17(18)23-15)29-14(2)21(26)22-13-16-7-6-10-28-16/h4-11,14,23H,3,12-13H2,1-2H3,(H,22,26).

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

ethyl 2-[4-[1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate has a molecular weight of 429.57 g/mol, XLogP of 4.48, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate is sourced from PubChem (CID 53061131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).