(Z)-2-fluoro-3-[[2-methyl-3-(3-methylbut-2-enyl)-7-methylsulfanyl-5-phenyl-3,4-dihydro-1,2,5-benzothiadiazepin-8-yl]oxy]prop-2-enal;methanol

C25H31FN2O3S2 — CID 169162339

About (Z)-2-fluoro-3-[[2-methyl-3-(3-methylbut-2-enyl)-7-methylsulfanyl-5-phenyl-3,4-dihydro-1,2,5-benzothiadiazepin-8-yl]oxy]prop-2-enal;methanol

(Z)-2-fluoro-3-[[2-methyl-3-(3-methylbut-2-enyl)-7-methylsulfanyl-5-phenyl-3,4-dihydro-1,2,5-benzothiadiazepin-8-yl]oxy]prop-2-enal;methanol (PubChem CID 169162339) has the molecular formula C25H31FN2O3S2 and a molecular weight of 490.67 g/mol. Its IUPAC name is (Z)-2-fluoro-3-[[2-methyl-3-(3-methylbut-2-enyl)-7-methylsulfanyl-5-phenyl-3,4-dihydro-1,2,5-benzothiadiazepin-8-yl]oxy]prop-2-enal;methanol.

Molecular Properties

• Compound Name: (Z)-2-fluoro-3-[[2-methyl-3-(3-methylbut-2-enyl)-7-methylsulfanyl-5-phenyl-3,4-dihydro-1,2,5-benzothiadiazepin-8-yl]oxy]prop-2-enal;methanol
• PubChem CID: 169162339
• Molecular Formula: C25H31FN2O3S2
• Molecular Weight: 490.67 g/mol
• Exact Mass: 490.18
• IUPAC Name: (Z)-2-fluoro-3-[[2-methyl-3-(3-methylbut-2-enyl)-7-methylsulfanyl-5-phenyl-3,4-dihydro-1,2,5-benzothiadiazepin-8-yl]oxy]prop-2-enal;methanol
• SMILES: CO.CSc1cc2c(cc1O/C=C(\F)C=O)SN(C)C(CC=C(C)C)CN2c1ccccc1
• InChI: InChI=1S/C24H27FN2O2S2.CH4O/c1-17(2)10-11-20-14-27(19-8-6-5-7-9-19)21-12-24(30-4)22(29-16-18(25)15-28)13-23(21)31-26(20)3;1-2/h5-10,12-13,15-16,20H,11,14H2,1-4H3;2H,1H3/b18-16-
• InChIKey: PDSFCLNKSDKRDW-FTUZMNKQSA-N
• XLogP: 6.22
• TPSA: 53.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.67
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-2-fluoro-3-[[2-methyl-3-(3-methylbut-2-enyl)-7-methylsulfanyl-5-phenyl-3,4-dihydro-1,2,5-benzothiadiazepin-8-yl]oxy]prop-2-enal;methanol?

The IUPAC name of (Z)-2-fluoro-3-[[2-methyl-3-(3-methylbut-2-enyl)-7-methylsulfanyl-5-phenyl-3,4-dihydro-1,2,5-benzothiadiazepin-8-yl]oxy]prop-2-enal;methanol (CID 169162339) is (Z)-2-fluoro-3-[[2-methyl-3-(3-methylbut-2-enyl)-7-methylsulfanyl-5-phenyl-3,4-dihydro-1,2,5-benzothiadiazepin-8-yl]oxy]prop-2-enal;methanol.

What is the SMILES notation for (Z)-2-fluoro-3-[[2-methyl-3-(3-methylbut-2-enyl)-7-methylsulfanyl-5-phenyl-3,4-dihydro-1,2,5-benzothiadiazepin-8-yl]oxy]prop-2-enal;methanol?

The canonical SMILES for (Z)-2-fluoro-3-[[2-methyl-3-(3-methylbut-2-enyl)-7-methylsulfanyl-5-phenyl-3,4-dihydro-1,2,5-benzothiadiazepin-8-yl]oxy]prop-2-enal;methanol is CO.CSc1cc2c(cc1O/C=C(\F)C=O)SN(C)C(CC=C(C)C)CN2c1ccccc1.

What is the InChIKey of (Z)-2-fluoro-3-[[2-methyl-3-(3-methylbut-2-enyl)-7-methylsulfanyl-5-phenyl-3,4-dihydro-1,2,5-benzothiadiazepin-8-yl]oxy]prop-2-enal;methanol?

The InChIKey is PDSFCLNKSDKRDW-FTUZMNKQSA-N. The full InChI is InChI=1S/C24H27FN2O2S2.CH4O/c1-17(2)10-11-20-14-27(19-8-6-5-7-9-19)21-12-24(30-4)22(29-16-18(25)15-28)13-23(21)31-26(20)3;1-2/h5-10,12-13,15-16,20H,11,14H2,1-4H3;2H,1H3/b18-16-;.

What are the key properties of (Z)-2-fluoro-3-[[2-methyl-3-(3-methylbut-2-enyl)-7-methylsulfanyl-5-phenyl-3,4-dihydro-1,2,5-benzothiadiazepin-8-yl]oxy]prop-2-enal;methanol?

(Z)-2-fluoro-3-[[2-methyl-3-(3-methylbut-2-enyl)-7-methylsulfanyl-5-phenyl-3,4-dihydro-1,2,5-benzothiadiazepin-8-yl]oxy]prop-2-enal;methanol has a molecular weight of 490.67 g/mol, XLogP of 6.22, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-fluoro-3-[[2-methyl-3-(3-methylbut-2-enyl)-7-methylsulfanyl-5-phenyl-3,4-dihydro-1,2,5-benzothiadiazepin-8-yl]oxy]prop-2-enal;methanol is sourced from PubChem (CID 169162339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).