methyl 3-(3-butyl-2-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)-2-fluoroprop-2-enoate

C24H29FN2O4S2 — CID 174110658

About methyl 3-(3-butyl-2-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)-2-fluoroprop-2-enoate

methyl 3-(3-butyl-2-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)-2-fluoroprop-2-enoate (PubChem CID 174110658) has the molecular formula C24H29FN2O4S2 and a molecular weight of 492.64 g/mol. Its IUPAC name is methyl 3-(3-butyl-2-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)-2-fluoroprop-2-enoate.

Molecular Properties

• Compound Name: methyl 3-(3-butyl-2-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)-2-fluoroprop-2-enoate
• PubChem CID: 174110658
• Molecular Formula: C24H29FN2O4S2
• Molecular Weight: 492.64 g/mol
• Exact Mass: 492.16
• IUPAC Name: methyl 3-(3-butyl-2-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)-2-fluoroprop-2-enoate
• SMILES: CCCCC1CN(c2ccccc2)c2cc(SC)c(C=C(F)C(=O)OC)cc2S(=O)(=O)N1C
• InChI: InChI=1S/C24H29FN2O4S2/c1-5-6-10-19-16-27(18-11-8-7-9-12-18)21-15-22(32-4)17(13-20(25)24(28)31-3)14-23(21)33(29,30)26(19)2/h7-9,11-15,19H,5-6,10,16H2,1-4H3
• InChIKey: JBWKDRYYOPUXAE-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 66.92 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.64
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-butyl-2-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)-2-fluoroprop-2-enoate?

The IUPAC name of methyl 3-(3-butyl-2-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)-2-fluoroprop-2-enoate (CID 174110658) is methyl 3-(3-butyl-2-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)-2-fluoroprop-2-enoate.

What is the SMILES notation for methyl 3-(3-butyl-2-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)-2-fluoroprop-2-enoate?

The canonical SMILES for methyl 3-(3-butyl-2-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)-2-fluoroprop-2-enoate is CCCCC1CN(c2ccccc2)c2cc(SC)c(C=C(F)C(=O)OC)cc2S(=O)(=O)N1C.

What is the InChIKey of methyl 3-(3-butyl-2-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)-2-fluoroprop-2-enoate?

The InChIKey is JBWKDRYYOPUXAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN2O4S2/c1-5-6-10-19-16-27(18-11-8-7-9-12-18)21-15-22(32-4)17(13-20(25)24(28)31-3)14-23(21)33(29,30)26(19)2/h7-9,11-15,19H,5-6,10,16H2,1-4H3.

What are the key properties of methyl 3-(3-butyl-2-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)-2-fluoroprop-2-enoate?

methyl 3-(3-butyl-2-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)-2-fluoroprop-2-enoate has a molecular weight of 492.64 g/mol, XLogP of 5.22, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-(3-butyl-2-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)-2-fluoroprop-2-enoate is sourced from PubChem (CID 174110658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).