(Z)-3-[[3,3-dibutyl-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-7-methylsulfanyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoic acid

C32H43FN2O7S2 — CID 146268758

IUPAC(Z)-3-[[3,3-dibutyl-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-7-methylsulfanyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoic acid
SMILESCCCCC1(CCCC)CN(c2ccc(NC(=O)OC(C)(C)C)cc2)c2cc(SC)c(O/C=C(\F)C(=O)O)cc2S(=O)(=O)C1
InChIInChI=1S/C32H43FN2O7S2/c1-7-9-15-32(16-10-8-2)20-35(23-13-11-22(12-14-23)34-30(38)42-31(3,4)5)25-17-27(43-6)26(41-19-24(33)29(36)37)18-28(25)44(39,40)21-32/h11-14,17-19H,7-10,15-16,20-21H2,1-6H3,(H,34,38)(H,36,37)/b24-19-
InChIKeyHPDIPZWGCFTARS-CLCOLTQESA-N
MW650.84 g/mol
LogP8.32
Rot. Bonds12

About (Z)-3-[[3,3-dibutyl-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-7-methylsulfanyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoic acid

(Z)-3-[[3,3-dibutyl-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-7-methylsulfanyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoic acid (PubChem CID 146268758) has the molecular formula C32H43FN2O7S2 and a molecular weight of 650.84 g/mol. Its IUPAC name is (Z)-3-[[3,3-dibutyl-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-7-methylsulfanyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-[[3,3-dibutyl-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-7-methylsulfanyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoic acid
PubChem CID146268758
Molecular FormulaC32H43FN2O7S2
Molecular Weight650.84 g/mol
Exact Mass650.25
IUPAC Name(Z)-3-[[3,3-dibutyl-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-7-methylsulfanyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoic acid
SMILESCCCCC1(CCCC)CN(c2ccc(NC(=O)OC(C)(C)C)cc2)c2cc(SC)c(O/C=C(\F)C(=O)O)cc2S(=O)(=O)C1
InChIInChI=1S/C32H43FN2O7S2/c1-7-9-15-32(16-10-8-2)20-35(23-13-11-22(12-14-23)34-30(38)42-31(3,4)5)25-17-27(43-6)26(41-19-24(33)29(36)37)18-28(25)44(39,40)21-32/h11-14,17-19H,7-10,15-16,20-21H2,1-6H3,(H,34,38)(H,36,37)/b24-19-
InChIKeyHPDIPZWGCFTARS-CLCOLTQESA-N
XLogP8.32
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.84
LogP ≤ 58.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (Z)-3-[[3,3-dibutyl-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-7-methylsulfanyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-[[3,3-dibutyl-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-7-methylsulfanyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoic acid?
The IUPAC name of (Z)-3-[[3,3-dibutyl-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-7-methylsulfanyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoic acid (CID 146268758) is (Z)-3-[[3,3-dibutyl-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-7-methylsulfanyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoic acid.
What is the SMILES notation for (Z)-3-[[3,3-dibutyl-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-7-methylsulfanyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoic acid?
The canonical SMILES for (Z)-3-[[3,3-dibutyl-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-7-methylsulfanyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoic acid is CCCCC1(CCCC)CN(c2ccc(NC(=O)OC(C)(C)C)cc2)c2cc(SC)c(O/C=C(\F)C(=O)O)cc2S(=O)(=O)C1.
What is the InChIKey of (Z)-3-[[3,3-dibutyl-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-7-methylsulfanyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoic acid?
The InChIKey is HPDIPZWGCFTARS-CLCOLTQESA-N. The full InChI is InChI=1S/C32H43FN2O7S2/c1-7-9-15-32(16-10-8-2)20-35(23-13-11-22(12-14-23)34-30(38)42-31(3,4)5)25-17-27(43-6)26(41-19-24(33)29(36)37)18-28(25)44(39,40)21-32/h11-14,17-19H,7-10,15-16,20-21H2,1-6H3,(H,34,38)(H,36,37)/b24-19-.
What are the key properties of (Z)-3-[[3,3-dibutyl-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-7-methylsulfanyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoic acid?
(Z)-3-[[3,3-dibutyl-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-7-methylsulfanyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoic acid has a molecular weight of 650.84 g/mol, XLogP of 8.32, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[[3,3-dibutyl-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-7-methylsulfanyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoic acid is sourced from PubChem (CID 146268758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).