tert-butyl 2-[5-(4-chloro-2-fluorophenyl)-6,7-dimethyl-2-oxo-1,3-dihydrothieno[2,3-e][1,4]diazepin-3-yl]acetate

C21H22ClFN2O3S — CID 177132406

About tert-butyl 2-[5-(4-chloro-2-fluorophenyl)-6,7-dimethyl-2-oxo-1,3-dihydrothieno[2,3-e][1,4]diazepin-3-yl]acetate

tert-butyl 2-[5-(4-chloro-2-fluorophenyl)-6,7-dimethyl-2-oxo-1,3-dihydrothieno[2,3-e][1,4]diazepin-3-yl]acetate (PubChem CID 177132406) has the molecular formula C21H22ClFN2O3S and a molecular weight of 436.94 g/mol. Its IUPAC name is tert-butyl 2-[5-(4-chloro-2-fluorophenyl)-6,7-dimethyl-2-oxo-1,3-dihydrothieno[2,3-e][1,4]diazepin-3-yl]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[5-(4-chloro-2-fluorophenyl)-6,7-dimethyl-2-oxo-1,3-dihydrothieno[2,3-e][1,4]diazepin-3-yl]acetate
• PubChem CID: 177132406
• Molecular Formula: C21H22ClFN2O3S
• Molecular Weight: 436.94 g/mol
• Exact Mass: 436.10
• IUPAC Name: tert-butyl 2-[5-(4-chloro-2-fluorophenyl)-6,7-dimethyl-2-oxo-1,3-dihydrothieno[2,3-e][1,4]diazepin-3-yl]acetate
• SMILES: Cc1sc2c(c1C)C(c1ccc(Cl)cc1F)=NC(CC(=O)OC(C)(C)C)C(=O)N2
• InChI: InChI=1S/C21H22ClFN2O3S/c1-10-11(2)29-20-17(10)18(13-7-6-12(22)8-14(13)23)24-15(19(27)25-20)9-16(26)28-21(3,4)5/h6-8,15H,9H2,1-5H3,(H,25,27)
• InChIKey: FLHGJZSAWRKTCZ-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 67.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.94
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[5-(4-chloro-2-fluorophenyl)-6,7-dimethyl-2-oxo-1,3-dihydrothieno[2,3-e][1,4]diazepin-3-yl]acetate?

The IUPAC name of tert-butyl 2-[5-(4-chloro-2-fluorophenyl)-6,7-dimethyl-2-oxo-1,3-dihydrothieno[2,3-e][1,4]diazepin-3-yl]acetate (CID 177132406) is tert-butyl 2-[5-(4-chloro-2-fluorophenyl)-6,7-dimethyl-2-oxo-1,3-dihydrothieno[2,3-e][1,4]diazepin-3-yl]acetate.

What is the SMILES notation for tert-butyl 2-[5-(4-chloro-2-fluorophenyl)-6,7-dimethyl-2-oxo-1,3-dihydrothieno[2,3-e][1,4]diazepin-3-yl]acetate?

The canonical SMILES for tert-butyl 2-[5-(4-chloro-2-fluorophenyl)-6,7-dimethyl-2-oxo-1,3-dihydrothieno[2,3-e][1,4]diazepin-3-yl]acetate is Cc1sc2c(c1C)C(c1ccc(Cl)cc1F)=NC(CC(=O)OC(C)(C)C)C(=O)N2.

What is the InChIKey of tert-butyl 2-[5-(4-chloro-2-fluorophenyl)-6,7-dimethyl-2-oxo-1,3-dihydrothieno[2,3-e][1,4]diazepin-3-yl]acetate?

The InChIKey is FLHGJZSAWRKTCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClFN2O3S/c1-10-11(2)29-20-17(10)18(13-7-6-12(22)8-14(13)23)24-15(19(27)25-20)9-16(26)28-21(3,4)5/h6-8,15H,9H2,1-5H3,(H,25,27).

What are the key properties of tert-butyl 2-[5-(4-chloro-2-fluorophenyl)-6,7-dimethyl-2-oxo-1,3-dihydrothieno[2,3-e][1,4]diazepin-3-yl]acetate?

tert-butyl 2-[5-(4-chloro-2-fluorophenyl)-6,7-dimethyl-2-oxo-1,3-dihydrothieno[2,3-e][1,4]diazepin-3-yl]acetate has a molecular weight of 436.94 g/mol, XLogP of 5.05, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[5-(4-chloro-2-fluorophenyl)-6,7-dimethyl-2-oxo-1,3-dihydrothieno[2,3-e][1,4]diazepin-3-yl]acetate is sourced from PubChem (CID 177132406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).