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

C28H36FNO5S2 — CID 146268791

IUPAC(Z)-3-[(3,3-dibutyl-7-ethylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]-2-fluoroprop-2-enoic acid
SMILESCCCCC1(CCCC)CN(c2ccccc2)c2cc(SCC)c(O/C=C(\F)C(=O)O)cc2S(=O)(=O)C1
InChIInChI=1S/C28H36FNO5S2/c1-4-7-14-28(15-8-5-2)19-30(21-12-10-9-11-13-21)23-16-25(36-6-3)24(35-18-22(29)27(31)32)17-26(23)37(33,34)20-28/h9-13,16-18H,4-8,14-15,19-20H2,1-3H3,(H,31,32)/b22-18-
InChIKeyQUABRCDBRFSDIA-PYCFMQQDSA-N
MW549.73 g/mol
LogP7.37
Rot. Bonds12

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

(Z)-3-[(3,3-dibutyl-7-ethylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]-2-fluoroprop-2-enoic acid (PubChem CID 146268791) has the molecular formula C28H36FNO5S2 and a molecular weight of 549.73 g/mol. Its IUPAC name is (Z)-3-[(3,3-dibutyl-7-ethylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]-2-fluoroprop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-[(3,3-dibutyl-7-ethylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]-2-fluoroprop-2-enoic acid
PubChem CID146268791
Molecular FormulaC28H36FNO5S2
Molecular Weight549.73 g/mol
Exact Mass549.20
IUPAC Name(Z)-3-[(3,3-dibutyl-7-ethylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]-2-fluoroprop-2-enoic acid
SMILESCCCCC1(CCCC)CN(c2ccccc2)c2cc(SCC)c(O/C=C(\F)C(=O)O)cc2S(=O)(=O)C1
InChIInChI=1S/C28H36FNO5S2/c1-4-7-14-28(15-8-5-2)19-30(21-12-10-9-11-13-21)23-16-25(36-6-3)24(35-18-22(29)27(31)32)17-26(23)37(33,34)20-28/h9-13,16-18H,4-8,14-15,19-20H2,1-3H3,(H,31,32)/b22-18-
InChIKeyQUABRCDBRFSDIA-PYCFMQQDSA-N
XLogP7.37
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.73
LogP ≤ 57.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-7-ethylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]-2-fluoroprop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[(3,3-dibutyl-7-ethylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]-2-fluoroprop-2-enoic acid?
The IUPAC name of (Z)-3-[(3,3-dibutyl-7-ethylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]-2-fluoroprop-2-enoic acid (CID 146268791) is (Z)-3-[(3,3-dibutyl-7-ethylsulfanyl-1,1-dioxo-5-phenyl-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-7-ethylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]-2-fluoroprop-2-enoic acid?
The canonical SMILES for (Z)-3-[(3,3-dibutyl-7-ethylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]-2-fluoroprop-2-enoic acid is CCCCC1(CCCC)CN(c2ccccc2)c2cc(SCC)c(O/C=C(\F)C(=O)O)cc2S(=O)(=O)C1.
What is the InChIKey of (Z)-3-[(3,3-dibutyl-7-ethylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]-2-fluoroprop-2-enoic acid?
The InChIKey is QUABRCDBRFSDIA-PYCFMQQDSA-N. The full InChI is InChI=1S/C28H36FNO5S2/c1-4-7-14-28(15-8-5-2)19-30(21-12-10-9-11-13-21)23-16-25(36-6-3)24(35-18-22(29)27(31)32)17-26(23)37(33,34)20-28/h9-13,16-18H,4-8,14-15,19-20H2,1-3H3,(H,31,32)/b22-18-.
What are the key properties of (Z)-3-[(3,3-dibutyl-7-ethylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]-2-fluoroprop-2-enoic acid?
(Z)-3-[(3,3-dibutyl-7-ethylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]-2-fluoroprop-2-enoic acid has a molecular weight of 549.73 g/mol, XLogP of 7.37, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[(3,3-dibutyl-7-ethylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]-2-fluoroprop-2-enoic acid is sourced from PubChem (CID 146268791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).