(Z)-3-[(3-butyl-3-ethyl-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-yl)oxy]-2-fluoroprop-2-enoic acid

C24H28FNO3S — CID 146271750

IUPAC(Z)-3-[(3-butyl-3-ethyl-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-yl)oxy]-2-fluoroprop-2-enoic acid
SMILESCCCCC1(CC)CSc2cc(O/C=C(\F)C(=O)O)ccc2N(c2ccccc2)C1
InChIInChI=1S/C24H28FNO3S/c1-3-5-13-24(4-2)16-26(18-9-7-6-8-10-18)21-12-11-19(14-22(21)30-17-24)29-15-20(25)23(27)28/h6-12,14-15H,3-5,13,16-17H2,1-2H3,(H,27,28)/b20-15-
InChIKeyDKYWCNLYZFNQIK-HKWRFOASSA-N
MW429.56 g/mol
LogP6.79
Rot. Bonds8

About (Z)-3-[(3-butyl-3-ethyl-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-yl)oxy]-2-fluoroprop-2-enoic acid

(Z)-3-[(3-butyl-3-ethyl-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-yl)oxy]-2-fluoroprop-2-enoic acid (PubChem CID 146271750) has the molecular formula C24H28FNO3S and a molecular weight of 429.56 g/mol. Its IUPAC name is (Z)-3-[(3-butyl-3-ethyl-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-yl)oxy]-2-fluoroprop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-[(3-butyl-3-ethyl-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-yl)oxy]-2-fluoroprop-2-enoic acid
PubChem CID146271750
Molecular FormulaC24H28FNO3S
Molecular Weight429.56 g/mol
Exact Mass429.18
IUPAC Name(Z)-3-[(3-butyl-3-ethyl-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-yl)oxy]-2-fluoroprop-2-enoic acid
SMILESCCCCC1(CC)CSc2cc(O/C=C(\F)C(=O)O)ccc2N(c2ccccc2)C1
InChIInChI=1S/C24H28FNO3S/c1-3-5-13-24(4-2)16-26(18-9-7-6-8-10-18)21-12-11-19(14-22(21)30-17-24)29-15-20(25)23(27)28/h6-12,14-15H,3-5,13,16-17H2,1-2H3,(H,27,28)/b20-15-
InChIKeyDKYWCNLYZFNQIK-HKWRFOASSA-N
XLogP6.79
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.56
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-3-ethyl-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-yl)oxy]-2-fluoroprop-2-enoic acid with MolForge

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Launch Full Analysis

Related Compounds

(Z)-3-[(3-butyl-7-chloro-3-ethyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]-2-fluoroprop-2-enoic acid
CID 146268921
3-[(3-butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]-2-fluoroprop-2-enoic acid
CID 175844683
(Z)-3-[(3-butyl-3-ethyl-2-methyl-7-methylsulfanyl-5-phenyl-4H-1,2,5-benzothiadiazepin-8-yl)oxy]-2-fluoroprop-2-enoic acid
CID 146272172
3-butyl-3-ethyl-8-methoxy-7-methyl-5-phenyl-2,4-dihydro-1,5-benzothiazepine;ethane
CID 153372058
3-[[3-butyl-3-ethyl-7-(methylamino)-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-yl]oxy]propanoic acid
CID 154674002
3-[(3-butyl-3-ethyl-1,1-dihydroxy-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]prop-2-enoic acid
CID 175099978
methyl 3-butyl-3-ethyl-5-(4-fluorophenyl)-7-methoxy-2,4-dihydro-1,5-benzothiazepine-8-carboxylate
CID 170712109
[3-butyl-3-ethyl-7-methoxy-5-(4-methoxyphenyl)-2,4-dihydro-1,5-benzothiazepin-8-yl] trifluoromethanesulfonate
CID 177169368
2-[(3,3-dibutyl-7-methylsulfanyl-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-yl)oxy]acetic acid
CID 139478217
2-[(3-butyl-3-ethyl-1,1-dioxo-5-phenyl-2,4-dihydro-1lambda6,5-benzothiazepin-8-yl)oxy]acetic acid
CID 18442481
3-[(3,3-dibutyl-7-methylsulfanyl-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-yl)oxy]-2-methoxypropanoic acid
CID 154674016
3-[(3,3-dibutyl-7-methylsulfanyl-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-yl)oxy]propanoic acid
CID 154673983

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[(3-butyl-3-ethyl-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-yl)oxy]-2-fluoroprop-2-enoic acid?
The IUPAC name of (Z)-3-[(3-butyl-3-ethyl-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-yl)oxy]-2-fluoroprop-2-enoic acid (CID 146271750) is (Z)-3-[(3-butyl-3-ethyl-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-yl)oxy]-2-fluoroprop-2-enoic acid.
What is the SMILES notation for (Z)-3-[(3-butyl-3-ethyl-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-yl)oxy]-2-fluoroprop-2-enoic acid?
The canonical SMILES for (Z)-3-[(3-butyl-3-ethyl-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-yl)oxy]-2-fluoroprop-2-enoic acid is CCCCC1(CC)CSc2cc(O/C=C(\F)C(=O)O)ccc2N(c2ccccc2)C1.
What is the InChIKey of (Z)-3-[(3-butyl-3-ethyl-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-yl)oxy]-2-fluoroprop-2-enoic acid?
The InChIKey is DKYWCNLYZFNQIK-HKWRFOASSA-N. The full InChI is InChI=1S/C24H28FNO3S/c1-3-5-13-24(4-2)16-26(18-9-7-6-8-10-18)21-12-11-19(14-22(21)30-17-24)29-15-20(25)23(27)28/h6-12,14-15H,3-5,13,16-17H2,1-2H3,(H,27,28)/b20-15-.
What are the key properties of (Z)-3-[(3-butyl-3-ethyl-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-yl)oxy]-2-fluoroprop-2-enoic acid?
(Z)-3-[(3-butyl-3-ethyl-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-yl)oxy]-2-fluoroprop-2-enoic acid has a molecular weight of 429.56 g/mol, XLogP of 6.79, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[(3-butyl-3-ethyl-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-yl)oxy]-2-fluoroprop-2-enoic acid is sourced from PubChem (CID 146271750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).