(Z)-3-[[(3S)-3-butyl-2-methyl-5-[(3S)-1-methylpyrrolidin-3-yl]-7-methylsulfanyl-1,1-dioxo-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]oxy]-2-fluoroprop-2-enoic acid

C22H32FN3O5S2 — CID 176755812

About (Z)-3-[[(3S)-3-butyl-2-methyl-5-[(3S)-1-methylpyrrolidin-3-yl]-7-methylsulfanyl-1,1-dioxo-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]oxy]-2-fluoroprop-2-enoic acid

(Z)-3-[[(3S)-3-butyl-2-methyl-5-[(3S)-1-methylpyrrolidin-3-yl]-7-methylsulfanyl-1,1-dioxo-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]oxy]-2-fluoroprop-2-enoic acid (PubChem CID 176755812) has the molecular formula C22H32FN3O5S2 and a molecular weight of 501.65 g/mol. Its IUPAC name is (Z)-3-[[(3S)-3-butyl-2-methyl-5-[(3S)-1-methylpyrrolidin-3-yl]-7-methylsulfanyl-1,1-dioxo-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]oxy]-2-fluoroprop-2-enoic acid.

Molecular Properties

• Compound Name: (Z)-3-[[(3S)-3-butyl-2-methyl-5-[(3S)-1-methylpyrrolidin-3-yl]-7-methylsulfanyl-1,1-dioxo-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]oxy]-2-fluoroprop-2-enoic acid
• PubChem CID: 176755812
• Molecular Formula: C22H32FN3O5S2
• Molecular Weight: 501.65 g/mol
• Exact Mass: 501.18
• IUPAC Name: (Z)-3-[[(3S)-3-butyl-2-methyl-5-[(3S)-1-methylpyrrolidin-3-yl]-7-methylsulfanyl-1,1-dioxo-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]oxy]-2-fluoroprop-2-enoic acid
• SMILES: CCCC[C@H]1CN([C@H]2CCN(C)C2)c2cc(SC)c(O/C=C(\F)C(=O)O)cc2S(=O)(=O)N1C
• InChI: InChI=1S/C22H32FN3O5S2/c1-5-6-7-15-13-26(16-8-9-24(2)12-16)18-10-20(32-4)19(31-14-17(23)22(27)28)11-21(18)33(29,30)25(15)3/h10-11,14-16H,5-9,12-13H2,1-4H3,(H,27,28)/b17-14-/t15-,16-/m0/s1
• InChIKey: MAGJPRNCTMMMPI-WTFKNSLCSA-N
• XLogP: 3.39
• TPSA: 90.39 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	501.65
LogP ≤ 5	3.39
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[[(3S)-3-butyl-2-methyl-5-[(3S)-1-methylpyrrolidin-3-yl]-7-methylsulfanyl-1,1-dioxo-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]oxy]-2-fluoroprop-2-enoic acid?

The IUPAC name of (Z)-3-[[(3S)-3-butyl-2-methyl-5-[(3S)-1-methylpyrrolidin-3-yl]-7-methylsulfanyl-1,1-dioxo-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]oxy]-2-fluoroprop-2-enoic acid (CID 176755812) is (Z)-3-[[(3S)-3-butyl-2-methyl-5-[(3S)-1-methylpyrrolidin-3-yl]-7-methylsulfanyl-1,1-dioxo-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]oxy]-2-fluoroprop-2-enoic acid.

What is the SMILES notation for (Z)-3-[[(3S)-3-butyl-2-methyl-5-[(3S)-1-methylpyrrolidin-3-yl]-7-methylsulfanyl-1,1-dioxo-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]oxy]-2-fluoroprop-2-enoic acid?

The canonical SMILES for (Z)-3-[[(3S)-3-butyl-2-methyl-5-[(3S)-1-methylpyrrolidin-3-yl]-7-methylsulfanyl-1,1-dioxo-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]oxy]-2-fluoroprop-2-enoic acid is CCCC[C@H]1CN([C@H]2CCN(C)C2)c2cc(SC)c(O/C=C(\F)C(=O)O)cc2S(=O)(=O)N1C.

What is the InChIKey of (Z)-3-[[(3S)-3-butyl-2-methyl-5-[(3S)-1-methylpyrrolidin-3-yl]-7-methylsulfanyl-1,1-dioxo-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]oxy]-2-fluoroprop-2-enoic acid?

The InChIKey is MAGJPRNCTMMMPI-WTFKNSLCSA-N. The full InChI is InChI=1S/C22H32FN3O5S2/c1-5-6-7-15-13-26(16-8-9-24(2)12-16)18-10-20(32-4)19(31-14-17(23)22(27)28)11-21(18)33(29,30)25(15)3/h10-11,14-16H,5-9,12-13H2,1-4H3,(H,27,28)/b17-14-/t15-,16-/m0/s1.

What are the key properties of (Z)-3-[[(3S)-3-butyl-2-methyl-5-[(3S)-1-methylpyrrolidin-3-yl]-7-methylsulfanyl-1,1-dioxo-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]oxy]-2-fluoroprop-2-enoic acid?

(Z)-3-[[(3S)-3-butyl-2-methyl-5-[(3S)-1-methylpyrrolidin-3-yl]-7-methylsulfanyl-1,1-dioxo-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]oxy]-2-fluoroprop-2-enoic acid has a molecular weight of 501.65 g/mol, XLogP of 3.39, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[[(3S)-3-butyl-2-methyl-5-[(3S)-1-methylpyrrolidin-3-yl]-7-methylsulfanyl-1,1-dioxo-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]oxy]-2-fluoroprop-2-enoic acid is sourced from PubChem (CID 176755812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).