tert-butyl 2-[5-(4-chlorophenyl)-2-imino-6,7-dimethyl-1-(2,2,2-trifluoroethanimidoyl)-3H-thieno[2,3-e][1,4]diazepin-3-yl]acetate

C23H24ClF3N4O2S — CID 144913658

About tert-butyl 2-[5-(4-chlorophenyl)-2-imino-6,7-dimethyl-1-(2,2,2-trifluoroethanimidoyl)-3H-thieno[2,3-e][1,4]diazepin-3-yl]acetate

tert-butyl 2-[5-(4-chlorophenyl)-2-imino-6,7-dimethyl-1-(2,2,2-trifluoroethanimidoyl)-3H-thieno[2,3-e][1,4]diazepin-3-yl]acetate (PubChem CID 144913658) has the molecular formula C23H24ClF3N4O2S and a molecular weight of 512.99 g/mol. Its IUPAC name is tert-butyl 2-[5-(4-chlorophenyl)-2-imino-6,7-dimethyl-1-(2,2,2-trifluoroethanimidoyl)-3H-thieno[2,3-e][1,4]diazepin-3-yl]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[5-(4-chlorophenyl)-2-imino-6,7-dimethyl-1-(2,2,2-trifluoroethanimidoyl)-3H-thieno[2,3-e][1,4]diazepin-3-yl]acetate
• PubChem CID: 144913658
• Molecular Formula: C23H24ClF3N4O2S
• Molecular Weight: 512.99 g/mol
• Exact Mass: 512.13
• IUPAC Name: tert-butyl 2-[5-(4-chlorophenyl)-2-imino-6,7-dimethyl-1-(2,2,2-trifluoroethanimidoyl)-3H-thieno[2,3-e][1,4]diazepin-3-yl]acetate
• SMILES: [H]/N=C1\C(CC(=O)OC(C)(C)C)N=C(c2ccc(Cl)cc2)c2c(sc(C)c2C)N1/C(=N/[H])C(F)(F)F
• InChI: InChI=1S/C23H24ClF3N4O2S/c1-11-12(2)34-20-17(11)18(13-6-8-14(24)9-7-13)30-15(10-16(32)33-22(3,4)5)19(28)31(20)21(29)23(25,26)27/h6-9,15,28-29H,10H2,1-5H3/b28-19+,29-21+
• InChIKey: BYMKYCJTJTWWBF-NEYXXFTDSA-N
• XLogP: 6.29
• TPSA: 89.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.99
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[5-(4-chlorophenyl)-2-imino-6,7-dimethyl-1-(2,2,2-trifluoroethanimidoyl)-3H-thieno[2,3-e][1,4]diazepin-3-yl]acetate?

The IUPAC name of tert-butyl 2-[5-(4-chlorophenyl)-2-imino-6,7-dimethyl-1-(2,2,2-trifluoroethanimidoyl)-3H-thieno[2,3-e][1,4]diazepin-3-yl]acetate (CID 144913658) is tert-butyl 2-[5-(4-chlorophenyl)-2-imino-6,7-dimethyl-1-(2,2,2-trifluoroethanimidoyl)-3H-thieno[2,3-e][1,4]diazepin-3-yl]acetate.

What is the SMILES notation for tert-butyl 2-[5-(4-chlorophenyl)-2-imino-6,7-dimethyl-1-(2,2,2-trifluoroethanimidoyl)-3H-thieno[2,3-e][1,4]diazepin-3-yl]acetate?

The canonical SMILES for tert-butyl 2-[5-(4-chlorophenyl)-2-imino-6,7-dimethyl-1-(2,2,2-trifluoroethanimidoyl)-3H-thieno[2,3-e][1,4]diazepin-3-yl]acetate is [H]/N=C1\C(CC(=O)OC(C)(C)C)N=C(c2ccc(Cl)cc2)c2c(sc(C)c2C)N1/C(=N/[H])C(F)(F)F.

What is the InChIKey of tert-butyl 2-[5-(4-chlorophenyl)-2-imino-6,7-dimethyl-1-(2,2,2-trifluoroethanimidoyl)-3H-thieno[2,3-e][1,4]diazepin-3-yl]acetate?

The InChIKey is BYMKYCJTJTWWBF-NEYXXFTDSA-N. The full InChI is InChI=1S/C23H24ClF3N4O2S/c1-11-12(2)34-20-17(11)18(13-6-8-14(24)9-7-13)30-15(10-16(32)33-22(3,4)5)19(28)31(20)21(29)23(25,26)27/h6-9,15,28-29H,10H2,1-5H3/b28-19+,29-21+.

What are the key properties of tert-butyl 2-[5-(4-chlorophenyl)-2-imino-6,7-dimethyl-1-(2,2,2-trifluoroethanimidoyl)-3H-thieno[2,3-e][1,4]diazepin-3-yl]acetate?

tert-butyl 2-[5-(4-chlorophenyl)-2-imino-6,7-dimethyl-1-(2,2,2-trifluoroethanimidoyl)-3H-thieno[2,3-e][1,4]diazepin-3-yl]acetate has a molecular weight of 512.99 g/mol, XLogP of 6.29, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[5-(4-chlorophenyl)-2-imino-6,7-dimethyl-1-(2,2,2-trifluoroethanimidoyl)-3H-thieno[2,3-e][1,4]diazepin-3-yl]acetate is sourced from PubChem (CID 144913658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).