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

C28H36FNO6S2 — CID 146268800

IUPAC(Z)-3-[[3,3-dibutyl-5-(4-methoxyphenyl)-7-methylsulfanyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoic acid
SMILESCCCCC1(CCCC)CN(c2ccc(OC)cc2)c2cc(SC)c(O/C=C(\F)C(=O)O)cc2S(=O)(=O)C1
InChIInChI=1S/C28H36FNO6S2/c1-5-7-13-28(14-8-6-2)18-30(20-9-11-21(35-3)12-10-20)23-15-25(37-4)24(36-17-22(29)27(31)32)16-26(23)38(33,34)19-28/h9-12,15-17H,5-8,13-14,18-19H2,1-4H3,(H,31,32)/b22-17-
InChIKeyPVGBCCRREIJJSI-XLNRJJMWSA-N
MW565.73 g/mol
LogP6.98
Rot. Bonds12

About (Z)-3-[[3,3-dibutyl-5-(4-methoxyphenyl)-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-methoxyphenyl)-7-methylsulfanyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoic acid (PubChem CID 146268800) has the molecular formula C28H36FNO6S2 and a molecular weight of 565.73 g/mol. Its IUPAC name is (Z)-3-[[3,3-dibutyl-5-(4-methoxyphenyl)-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-methoxyphenyl)-7-methylsulfanyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoic acid
PubChem CID146268800
Molecular FormulaC28H36FNO6S2
Molecular Weight565.73 g/mol
Exact Mass565.20
IUPAC Name(Z)-3-[[3,3-dibutyl-5-(4-methoxyphenyl)-7-methylsulfanyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoic acid
SMILESCCCCC1(CCCC)CN(c2ccc(OC)cc2)c2cc(SC)c(O/C=C(\F)C(=O)O)cc2S(=O)(=O)C1
InChIInChI=1S/C28H36FNO6S2/c1-5-7-13-28(14-8-6-2)18-30(20-9-11-21(35-3)12-10-20)23-15-25(37-4)24(36-17-22(29)27(31)32)16-26(23)38(33,34)19-28/h9-12,15-17H,5-8,13-14,18-19H2,1-4H3,(H,31,32)/b22-17-
InChIKeyPVGBCCRREIJJSI-XLNRJJMWSA-N
XLogP6.98
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.73
LogP ≤ 56.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-methoxyphenyl)-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-methoxyphenyl)-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-methoxyphenyl)-7-methylsulfanyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoic acid (CID 146268800) is (Z)-3-[[3,3-dibutyl-5-(4-methoxyphenyl)-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-methoxyphenyl)-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-methoxyphenyl)-7-methylsulfanyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoic acid is CCCCC1(CCCC)CN(c2ccc(OC)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-methoxyphenyl)-7-methylsulfanyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoic acid?
The InChIKey is PVGBCCRREIJJSI-XLNRJJMWSA-N. The full InChI is InChI=1S/C28H36FNO6S2/c1-5-7-13-28(14-8-6-2)18-30(20-9-11-21(35-3)12-10-20)23-15-25(37-4)24(36-17-22(29)27(31)32)16-26(23)38(33,34)19-28/h9-12,15-17H,5-8,13-14,18-19H2,1-4H3,(H,31,32)/b22-17-.
What are the key properties of (Z)-3-[[3,3-dibutyl-5-(4-methoxyphenyl)-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-methoxyphenyl)-7-methylsulfanyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoic acid has a molecular weight of 565.73 g/mol, XLogP of 6.98, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[[3,3-dibutyl-5-(4-methoxyphenyl)-7-methylsulfanyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoic acid is sourced from PubChem (CID 146268800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).