(Z)-1-[(3S)-5-(4-chlorophenyl)-3-ethyl-6,7-dimethyl-2,3-dihydrothieno[2,3-e][1,4]diazepin-1-yl]-N-(methylideneamino)ethanimine;formic acid

C21H25ClN4O2S — CID 145256249

About (Z)-1-[(3S)-5-(4-chlorophenyl)-3-ethyl-6,7-dimethyl-2,3-dihydrothieno[2,3-e][1,4]diazepin-1-yl]-N-(methylideneamino)ethanimine;formic acid

(Z)-1-[(3S)-5-(4-chlorophenyl)-3-ethyl-6,7-dimethyl-2,3-dihydrothieno[2,3-e][1,4]diazepin-1-yl]-N-(methylideneamino)ethanimine;formic acid (PubChem CID 145256249) has the molecular formula C21H25ClN4O2S and a molecular weight of 432.98 g/mol. Its IUPAC name is (Z)-1-[(3S)-5-(4-chlorophenyl)-3-ethyl-6,7-dimethyl-2,3-dihydrothieno[2,3-e][1,4]diazepin-1-yl]-N-(methylideneamino)ethanimine;formic acid.

Molecular Properties

• Compound Name: (Z)-1-[(3S)-5-(4-chlorophenyl)-3-ethyl-6,7-dimethyl-2,3-dihydrothieno[2,3-e][1,4]diazepin-1-yl]-N-(methylideneamino)ethanimine;formic acid
• PubChem CID: 145256249
• Molecular Formula: C21H25ClN4O2S
• Molecular Weight: 432.98 g/mol
• Exact Mass: 432.14
• IUPAC Name: (Z)-1-[(3S)-5-(4-chlorophenyl)-3-ethyl-6,7-dimethyl-2,3-dihydrothieno[2,3-e][1,4]diazepin-1-yl]-N-(methylideneamino)ethanimine;formic acid
• SMILES: C=N/N=C(/C)N1C[C@H](CC)N=C(c2ccc(Cl)cc2)c2c1sc(C)c2C.O=CO
• InChI: InChI=1S/C20H23ClN4S.CH2O2/c1-6-17-11-25(14(4)24-22-5)20-18(12(2)13(3)26-20)19(23-17)15-7-9-16(21)10-8-15;2-1-3/h7-10,17H,5-6,11H2,1-4H3;1H,(H,2,3)/b24-14-;/t17-;/m0./s1
• InChIKey: WRZQUOSYABKNQJ-LOZWLQHHSA-N
• XLogP: 5.19
• TPSA: 77.62 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	432.98
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-1-[(3S)-5-(4-chlorophenyl)-3-ethyl-6,7-dimethyl-2,3-dihydrothieno[2,3-e][1,4]diazepin-1-yl]-N-(methylideneamino)ethanimine;formic acid?

The IUPAC name of (Z)-1-[(3S)-5-(4-chlorophenyl)-3-ethyl-6,7-dimethyl-2,3-dihydrothieno[2,3-e][1,4]diazepin-1-yl]-N-(methylideneamino)ethanimine;formic acid (CID 145256249) is (Z)-1-[(3S)-5-(4-chlorophenyl)-3-ethyl-6,7-dimethyl-2,3-dihydrothieno[2,3-e][1,4]diazepin-1-yl]-N-(methylideneamino)ethanimine;formic acid.

What is the SMILES notation for (Z)-1-[(3S)-5-(4-chlorophenyl)-3-ethyl-6,7-dimethyl-2,3-dihydrothieno[2,3-e][1,4]diazepin-1-yl]-N-(methylideneamino)ethanimine;formic acid?

The canonical SMILES for (Z)-1-[(3S)-5-(4-chlorophenyl)-3-ethyl-6,7-dimethyl-2,3-dihydrothieno[2,3-e][1,4]diazepin-1-yl]-N-(methylideneamino)ethanimine;formic acid is C=N/N=C(/C)N1C[C@H](CC)N=C(c2ccc(Cl)cc2)c2c1sc(C)c2C.O=CO.

What is the InChIKey of (Z)-1-[(3S)-5-(4-chlorophenyl)-3-ethyl-6,7-dimethyl-2,3-dihydrothieno[2,3-e][1,4]diazepin-1-yl]-N-(methylideneamino)ethanimine;formic acid?

The InChIKey is WRZQUOSYABKNQJ-LOZWLQHHSA-N. The full InChI is InChI=1S/C20H23ClN4S.CH2O2/c1-6-17-11-25(14(4)24-22-5)20-18(12(2)13(3)26-20)19(23-17)15-7-9-16(21)10-8-15;2-1-3/h7-10,17H,5-6,11H2,1-4H3;1H,(H,2,3)/b24-14-;/t17-;/m0./s1.

What are the key properties of (Z)-1-[(3S)-5-(4-chlorophenyl)-3-ethyl-6,7-dimethyl-2,3-dihydrothieno[2,3-e][1,4]diazepin-1-yl]-N-(methylideneamino)ethanimine;formic acid?

(Z)-1-[(3S)-5-(4-chlorophenyl)-3-ethyl-6,7-dimethyl-2,3-dihydrothieno[2,3-e][1,4]diazepin-1-yl]-N-(methylideneamino)ethanimine;formic acid has a molecular weight of 432.98 g/mol, XLogP of 5.19, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-1-[(3S)-5-(4-chlorophenyl)-3-ethyl-6,7-dimethyl-2,3-dihydrothieno[2,3-e][1,4]diazepin-1-yl]-N-(methylideneamino)ethanimine;formic acid is sourced from PubChem (CID 145256249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).