(Z)-3-[[3-butyl-5-(4-fluorophenyl)-2-methyl-7-methylsulfanyl-3,4-dihydro-1,2,5-benzothiadiazepin-8-yl]oxy]-2-fluoroprop-2-enal;methanol

C24H30F2N2O3S2 — CID 156748653

About (Z)-3-[[3-butyl-5-(4-fluorophenyl)-2-methyl-7-methylsulfanyl-3,4-dihydro-1,2,5-benzothiadiazepin-8-yl]oxy]-2-fluoroprop-2-enal;methanol

(Z)-3-[[3-butyl-5-(4-fluorophenyl)-2-methyl-7-methylsulfanyl-3,4-dihydro-1,2,5-benzothiadiazepin-8-yl]oxy]-2-fluoroprop-2-enal;methanol (PubChem CID 156748653) has the molecular formula C24H30F2N2O3S2 and a molecular weight of 496.65 g/mol. Its IUPAC name is (Z)-3-[[3-butyl-5-(4-fluorophenyl)-2-methyl-7-methylsulfanyl-3,4-dihydro-1,2,5-benzothiadiazepin-8-yl]oxy]-2-fluoroprop-2-enal;methanol.

Molecular Properties

• Compound Name: (Z)-3-[[3-butyl-5-(4-fluorophenyl)-2-methyl-7-methylsulfanyl-3,4-dihydro-1,2,5-benzothiadiazepin-8-yl]oxy]-2-fluoroprop-2-enal;methanol
• PubChem CID: 156748653
• Molecular Formula: C24H30F2N2O3S2
• Molecular Weight: 496.65 g/mol
• Exact Mass: 496.17
• IUPAC Name: (Z)-3-[[3-butyl-5-(4-fluorophenyl)-2-methyl-7-methylsulfanyl-3,4-dihydro-1,2,5-benzothiadiazepin-8-yl]oxy]-2-fluoroprop-2-enal;methanol
• SMILES: CCCCC1CN(c2ccc(F)cc2)c2cc(SC)c(O/C=C(\F)C=O)cc2SN1C.CO
• InChI: InChI=1S/C23H26F2N2O2S2.CH4O/c1-4-5-6-19-13-27(18-9-7-16(24)8-10-18)20-11-23(30-3)21(29-15-17(25)14-28)12-22(20)31-26(19)2;1-2/h7-12,14-15,19H,4-6,13H2,1-3H3;2H,1H3/b17-15-
• InChIKey: PFSKXJSBDIMMCR-NYDCQJDFSA-N
• XLogP: 6.19
• TPSA: 53.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.65
LogP ≤ 5	6.19
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': '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)-3-[[3-butyl-5-(4-fluorophenyl)-2-methyl-7-methylsulfanyl-3,4-dihydro-1,2,5-benzothiadiazepin-8-yl]oxy]-2-fluoroprop-2-enal;methanol?

The IUPAC name of (Z)-3-[[3-butyl-5-(4-fluorophenyl)-2-methyl-7-methylsulfanyl-3,4-dihydro-1,2,5-benzothiadiazepin-8-yl]oxy]-2-fluoroprop-2-enal;methanol (CID 156748653) is (Z)-3-[[3-butyl-5-(4-fluorophenyl)-2-methyl-7-methylsulfanyl-3,4-dihydro-1,2,5-benzothiadiazepin-8-yl]oxy]-2-fluoroprop-2-enal;methanol.

What is the SMILES notation for (Z)-3-[[3-butyl-5-(4-fluorophenyl)-2-methyl-7-methylsulfanyl-3,4-dihydro-1,2,5-benzothiadiazepin-8-yl]oxy]-2-fluoroprop-2-enal;methanol?

The canonical SMILES for (Z)-3-[[3-butyl-5-(4-fluorophenyl)-2-methyl-7-methylsulfanyl-3,4-dihydro-1,2,5-benzothiadiazepin-8-yl]oxy]-2-fluoroprop-2-enal;methanol is CCCCC1CN(c2ccc(F)cc2)c2cc(SC)c(O/C=C(\F)C=O)cc2SN1C.CO.

What is the InChIKey of (Z)-3-[[3-butyl-5-(4-fluorophenyl)-2-methyl-7-methylsulfanyl-3,4-dihydro-1,2,5-benzothiadiazepin-8-yl]oxy]-2-fluoroprop-2-enal;methanol?

The InChIKey is PFSKXJSBDIMMCR-NYDCQJDFSA-N. The full InChI is InChI=1S/C23H26F2N2O2S2.CH4O/c1-4-5-6-19-13-27(18-9-7-16(24)8-10-18)20-11-23(30-3)21(29-15-17(25)14-28)12-22(20)31-26(19)2;1-2/h7-12,14-15,19H,4-6,13H2,1-3H3;2H,1H3/b17-15-;.

What are the key properties of (Z)-3-[[3-butyl-5-(4-fluorophenyl)-2-methyl-7-methylsulfanyl-3,4-dihydro-1,2,5-benzothiadiazepin-8-yl]oxy]-2-fluoroprop-2-enal;methanol?

(Z)-3-[[3-butyl-5-(4-fluorophenyl)-2-methyl-7-methylsulfanyl-3,4-dihydro-1,2,5-benzothiadiazepin-8-yl]oxy]-2-fluoroprop-2-enal;methanol has a molecular weight of 496.65 g/mol, XLogP of 6.19, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[[3-butyl-5-(4-fluorophenyl)-2-methyl-7-methylsulfanyl-3,4-dihydro-1,2,5-benzothiadiazepin-8-yl]oxy]-2-fluoroprop-2-enal;methanol is sourced from PubChem (CID 156748653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).