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

C24H29FO5S2 — CID 175270818

IUPAC(Z)-3-[(3-butyl-1,1-dihydroxy-7-methylsulfanyl-5-phenyl-2,3,4,5-tetrahydro-1λ4-benzothiepin-8-yl)oxy]-2-fluoroprop-2-enoic acid
SMILESCCCCC1CC(c2ccccc2)c2cc(SC)c(O/C=C(\F)C(=O)O)cc2S(O)(O)C1
InChIInChI=1S/C24H29FO5S2/c1-3-4-8-16-11-18(17-9-6-5-7-10-17)19-12-22(31-2)21(30-14-20(25)24(26)27)13-23(19)32(28,29)15-16/h5-7,9-10,12-14,16,18,28-29H,3-4,8,11,15H2,1-2H3,(H,26,27)/b20-14-
InChIKeyQQVHYIQQSBEZOK-ZHZULCJRSA-N
MW480.62 g/mol
LogP7.13
Rot. Bonds8

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

(Z)-3-[(3-butyl-1,1-dihydroxy-7-methylsulfanyl-5-phenyl-2,3,4,5-tetrahydro-1λ4-benzothiepin-8-yl)oxy]-2-fluoroprop-2-enoic acid (PubChem CID 175270818) has the molecular formula C24H29FO5S2 and a molecular weight of 480.62 g/mol. Its IUPAC name is (Z)-3-[(3-butyl-1,1-dihydroxy-7-methylsulfanyl-5-phenyl-2,3,4,5-tetrahydro-1λ4-benzothiepin-8-yl)oxy]-2-fluoroprop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-[(3-butyl-1,1-dihydroxy-7-methylsulfanyl-5-phenyl-2,3,4,5-tetrahydro-1λ4-benzothiepin-8-yl)oxy]-2-fluoroprop-2-enoic acid
PubChem CID175270818
Molecular FormulaC24H29FO5S2
Molecular Weight480.62 g/mol
Exact Mass480.14
IUPAC Name(Z)-3-[(3-butyl-1,1-dihydroxy-7-methylsulfanyl-5-phenyl-2,3,4,5-tetrahydro-1λ4-benzothiepin-8-yl)oxy]-2-fluoroprop-2-enoic acid
SMILESCCCCC1CC(c2ccccc2)c2cc(SC)c(O/C=C(\F)C(=O)O)cc2S(O)(O)C1
InChIInChI=1S/C24H29FO5S2/c1-3-4-8-16-11-18(17-9-6-5-7-10-17)19-12-22(31-2)21(30-14-20(25)24(26)27)13-23(19)32(28,29)15-16/h5-7,9-10,12-14,16,18,28-29H,3-4,8,11,15H2,1-2H3,(H,26,27)/b20-14-
InChIKeyQQVHYIQQSBEZOK-ZHZULCJRSA-N
XLogP7.13
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.62
LogP ≤ 57.13
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-butyl-1,1-dihydroxy-7-methylsulfanyl-5-phenyl-2,3,4,5-tetrahydro-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-butyl-1,1-dihydroxy-7-methylsulfanyl-5-phenyl-2,3,4,5-tetrahydro-1λ4-benzothiepin-8-yl)oxy]-2-fluoroprop-2-enoic acid?
The IUPAC name of (Z)-3-[(3-butyl-1,1-dihydroxy-7-methylsulfanyl-5-phenyl-2,3,4,5-tetrahydro-1λ4-benzothiepin-8-yl)oxy]-2-fluoroprop-2-enoic acid (CID 175270818) is (Z)-3-[(3-butyl-1,1-dihydroxy-7-methylsulfanyl-5-phenyl-2,3,4,5-tetrahydro-1λ4-benzothiepin-8-yl)oxy]-2-fluoroprop-2-enoic acid.
What is the SMILES notation for (Z)-3-[(3-butyl-1,1-dihydroxy-7-methylsulfanyl-5-phenyl-2,3,4,5-tetrahydro-1λ4-benzothiepin-8-yl)oxy]-2-fluoroprop-2-enoic acid?
The canonical SMILES for (Z)-3-[(3-butyl-1,1-dihydroxy-7-methylsulfanyl-5-phenyl-2,3,4,5-tetrahydro-1λ4-benzothiepin-8-yl)oxy]-2-fluoroprop-2-enoic acid is CCCCC1CC(c2ccccc2)c2cc(SC)c(O/C=C(\F)C(=O)O)cc2S(O)(O)C1.
What is the InChIKey of (Z)-3-[(3-butyl-1,1-dihydroxy-7-methylsulfanyl-5-phenyl-2,3,4,5-tetrahydro-1λ4-benzothiepin-8-yl)oxy]-2-fluoroprop-2-enoic acid?
The InChIKey is QQVHYIQQSBEZOK-ZHZULCJRSA-N. The full InChI is InChI=1S/C24H29FO5S2/c1-3-4-8-16-11-18(17-9-6-5-7-10-17)19-12-22(31-2)21(30-14-20(25)24(26)27)13-23(19)32(28,29)15-16/h5-7,9-10,12-14,16,18,28-29H,3-4,8,11,15H2,1-2H3,(H,26,27)/b20-14-.
What are the key properties of (Z)-3-[(3-butyl-1,1-dihydroxy-7-methylsulfanyl-5-phenyl-2,3,4,5-tetrahydro-1λ4-benzothiepin-8-yl)oxy]-2-fluoroprop-2-enoic acid?
(Z)-3-[(3-butyl-1,1-dihydroxy-7-methylsulfanyl-5-phenyl-2,3,4,5-tetrahydro-1λ4-benzothiepin-8-yl)oxy]-2-fluoroprop-2-enoic acid has a molecular weight of 480.62 g/mol, XLogP of 7.13, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[(3-butyl-1,1-dihydroxy-7-methylsulfanyl-5-phenyl-2,3,4,5-tetrahydro-1λ4-benzothiepin-8-yl)oxy]-2-fluoroprop-2-enoic acid is sourced from PubChem (CID 175270818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).