tert-butyl 2-[(3S)-5-(5-chlorocyclohepta-1,4,6-trien-1-yl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]acetate

C24H29ClN4O2S — CID 178006003

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

tert-butyl 2-[(3S)-5-(5-chlorocyclohepta-1,4,6-trien-1-yl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]acetate (PubChem CID 178006003) has the molecular formula C24H29ClN4O2S and a molecular weight of 473.04 g/mol. Its IUPAC name is tert-butyl 2-[(3S)-5-(5-chlorocyclohepta-1,4,6-trien-1-yl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[(3S)-5-(5-chlorocyclohepta-1,4,6-trien-1-yl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]acetate
• PubChem CID: 178006003
• Molecular Formula: C24H29ClN4O2S
• Molecular Weight: 473.04 g/mol
• Exact Mass: 472.17
• IUPAC Name: tert-butyl 2-[(3S)-5-(5-chlorocyclohepta-1,4,6-trien-1-yl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]acetate
• SMILES: [H]/N=C(\C)N1/C(=N/[H])[C@H](CC(=O)OC(C)(C)C)N=C(C2=CCC=C(Cl)C=C2)c2c1sc(C)c2C
• InChI: InChI=1S/C24H29ClN4O2S/c1-13-14(2)32-23-20(13)21(16-8-7-9-17(25)11-10-16)28-18(22(27)29(23)15(3)26)12-19(30)31-24(4,5)6/h8-11,18,26-27H,7,12H2,1-6H3/b26-15+,27-22+/t18-/m0/s1
• InChIKey: QQAZETNGRZYNRV-FPUNGRBVSA-N
• XLogP: 6.06
• TPSA: 89.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.04
LogP ≤ 5	6.06
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-[(3S)-5-(5-chlorocyclohepta-1,4,6-trien-1-yl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]acetate?

The IUPAC name of tert-butyl 2-[(3S)-5-(5-chlorocyclohepta-1,4,6-trien-1-yl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]acetate (CID 178006003) is tert-butyl 2-[(3S)-5-(5-chlorocyclohepta-1,4,6-trien-1-yl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]acetate.

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

The canonical SMILES for tert-butyl 2-[(3S)-5-(5-chlorocyclohepta-1,4,6-trien-1-yl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]acetate is [H]/N=C(\C)N1/C(=N/[H])[C@H](CC(=O)OC(C)(C)C)N=C(C2=CCC=C(Cl)C=C2)c2c1sc(C)c2C.

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

The InChIKey is QQAZETNGRZYNRV-FPUNGRBVSA-N. The full InChI is InChI=1S/C24H29ClN4O2S/c1-13-14(2)32-23-20(13)21(16-8-7-9-17(25)11-10-16)28-18(22(27)29(23)15(3)26)12-19(30)31-24(4,5)6/h8-11,18,26-27H,7,12H2,1-6H3/b26-15+,27-22+/t18-/m0/s1.

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

tert-butyl 2-[(3S)-5-(5-chlorocyclohepta-1,4,6-trien-1-yl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]acetate has a molecular weight of 473.04 g/mol, XLogP of 6.06, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[(3S)-5-(5-chlorocyclohepta-1,4,6-trien-1-yl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]acetate is sourced from PubChem (CID 178006003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).