(Z)-3-[(3,3-dibutyl-1,1-dihydroxy-2-methyl-7-methylsulfanyl-5-phenyl-4,5-dihydro-2H-1λ4-benzothiepin-8-yl)oxy]-2-fluoroprop-2-enoic acid

C29H39FO5S2 — CID 175099745

IUPAC(Z)-3-[(3,3-dibutyl-1,1-dihydroxy-2-methyl-7-methylsulfanyl-5-phenyl-4,5-dihydro-2H-1λ4-benzothiepin-8-yl)oxy]-2-fluoroprop-2-enoic acid
SMILESCCCCC1(CCCC)CC(c2ccccc2)c2cc(SC)c(O/C=C(\F)C(=O)O)cc2S(O)(O)C1C
InChIInChI=1S/C29H39FO5S2/c1-5-7-14-29(15-8-6-2)18-23(21-12-10-9-11-13-21)22-16-26(36-4)25(35-19-24(30)28(31)32)17-27(22)37(33,34)20(29)3/h9-13,16-17,19-20,23,33-34H,5-8,14-15,18H2,1-4H3,(H,31,32)/b24-19-
InChIKeyUWALIAMRIGVKTP-CLCOLTQESA-N
MW550.76 g/mol
LogP9.08
Rot. Bonds11

About (Z)-3-[(3,3-dibutyl-1,1-dihydroxy-2-methyl-7-methylsulfanyl-5-phenyl-4,5-dihydro-2H-1λ4-benzothiepin-8-yl)oxy]-2-fluoroprop-2-enoic acid

(Z)-3-[(3,3-dibutyl-1,1-dihydroxy-2-methyl-7-methylsulfanyl-5-phenyl-4,5-dihydro-2H-1λ4-benzothiepin-8-yl)oxy]-2-fluoroprop-2-enoic acid (PubChem CID 175099745) has the molecular formula C29H39FO5S2 and a molecular weight of 550.76 g/mol. Its IUPAC name is (Z)-3-[(3,3-dibutyl-1,1-dihydroxy-2-methyl-7-methylsulfanyl-5-phenyl-4,5-dihydro-2H-1λ4-benzothiepin-8-yl)oxy]-2-fluoroprop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-[(3,3-dibutyl-1,1-dihydroxy-2-methyl-7-methylsulfanyl-5-phenyl-4,5-dihydro-2H-1λ4-benzothiepin-8-yl)oxy]-2-fluoroprop-2-enoic acid
PubChem CID175099745
Molecular FormulaC29H39FO5S2
Molecular Weight550.76 g/mol
Exact Mass550.22
IUPAC Name(Z)-3-[(3,3-dibutyl-1,1-dihydroxy-2-methyl-7-methylsulfanyl-5-phenyl-4,5-dihydro-2H-1λ4-benzothiepin-8-yl)oxy]-2-fluoroprop-2-enoic acid
SMILESCCCCC1(CCCC)CC(c2ccccc2)c2cc(SC)c(O/C=C(\F)C(=O)O)cc2S(O)(O)C1C
InChIInChI=1S/C29H39FO5S2/c1-5-7-14-29(15-8-6-2)18-23(21-12-10-9-11-13-21)22-16-26(36-4)25(35-19-24(30)28(31)32)17-27(22)37(33,34)20(29)3/h9-13,16-17,19-20,23,33-34H,5-8,14-15,18H2,1-4H3,(H,31,32)/b24-19-
InChIKeyUWALIAMRIGVKTP-CLCOLTQESA-N
XLogP9.08
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.76
LogP ≤ 59.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-1,1-dihydroxy-2-methyl-7-methylsulfanyl-5-phenyl-4,5-dihydro-2H-1λ4-benzothiepin-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-1,1-dihydroxy-2-methyl-7-methylsulfanyl-5-phenyl-4,5-dihydro-2H-1λ4-benzothiepin-8-yl)oxy]-2-fluoroprop-2-enoic acid?
The IUPAC name of (Z)-3-[(3,3-dibutyl-1,1-dihydroxy-2-methyl-7-methylsulfanyl-5-phenyl-4,5-dihydro-2H-1λ4-benzothiepin-8-yl)oxy]-2-fluoroprop-2-enoic acid (CID 175099745) is (Z)-3-[(3,3-dibutyl-1,1-dihydroxy-2-methyl-7-methylsulfanyl-5-phenyl-4,5-dihydro-2H-1λ4-benzothiepin-8-yl)oxy]-2-fluoroprop-2-enoic acid.
What is the SMILES notation for (Z)-3-[(3,3-dibutyl-1,1-dihydroxy-2-methyl-7-methylsulfanyl-5-phenyl-4,5-dihydro-2H-1λ4-benzothiepin-8-yl)oxy]-2-fluoroprop-2-enoic acid?
The canonical SMILES for (Z)-3-[(3,3-dibutyl-1,1-dihydroxy-2-methyl-7-methylsulfanyl-5-phenyl-4,5-dihydro-2H-1λ4-benzothiepin-8-yl)oxy]-2-fluoroprop-2-enoic acid is CCCCC1(CCCC)CC(c2ccccc2)c2cc(SC)c(O/C=C(\F)C(=O)O)cc2S(O)(O)C1C.
What is the InChIKey of (Z)-3-[(3,3-dibutyl-1,1-dihydroxy-2-methyl-7-methylsulfanyl-5-phenyl-4,5-dihydro-2H-1λ4-benzothiepin-8-yl)oxy]-2-fluoroprop-2-enoic acid?
The InChIKey is UWALIAMRIGVKTP-CLCOLTQESA-N. The full InChI is InChI=1S/C29H39FO5S2/c1-5-7-14-29(15-8-6-2)18-23(21-12-10-9-11-13-21)22-16-26(36-4)25(35-19-24(30)28(31)32)17-27(22)37(33,34)20(29)3/h9-13,16-17,19-20,23,33-34H,5-8,14-15,18H2,1-4H3,(H,31,32)/b24-19-.
What are the key properties of (Z)-3-[(3,3-dibutyl-1,1-dihydroxy-2-methyl-7-methylsulfanyl-5-phenyl-4,5-dihydro-2H-1λ4-benzothiepin-8-yl)oxy]-2-fluoroprop-2-enoic acid?
(Z)-3-[(3,3-dibutyl-1,1-dihydroxy-2-methyl-7-methylsulfanyl-5-phenyl-4,5-dihydro-2H-1λ4-benzothiepin-8-yl)oxy]-2-fluoroprop-2-enoic acid has a molecular weight of 550.76 g/mol, XLogP of 9.08, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[(3,3-dibutyl-1,1-dihydroxy-2-methyl-7-methylsulfanyl-5-phenyl-4,5-dihydro-2H-1λ4-benzothiepin-8-yl)oxy]-2-fluoroprop-2-enoic acid is sourced from PubChem (CID 175099745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).