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

C24H28FNO5S2 — CID 175270853

IUPAC3-[(3-butyl-7-ethylsulfanyl-1,1-dioxo-5-phenyl-3,4-dihydro-2H-1λ6,5-benzothiazepin-8-yl)oxy]-2-fluoroprop-2-enoic acid
SMILESCCCCC1CN(c2ccccc2)c2cc(SCC)c(OC=C(F)C(=O)O)cc2S(=O)(=O)C1
InChIInChI=1S/C24H28FNO5S2/c1-3-5-9-17-14-26(18-10-7-6-8-11-18)20-12-22(32-4-2)21(31-15-19(25)24(27)28)13-23(20)33(29,30)16-17/h6-8,10-13,15,17H,3-5,9,14,16H2,1-2H3,(H,27,28)
InChIKeyMQPLDMGAMRHCKL-UHFFFAOYSA-N
MW493.62 g/mol
LogP5.80
Rot. Bonds9

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

3-[(3-butyl-7-ethylsulfanyl-1,1-dioxo-5-phenyl-3,4-dihydro-2H-1λ6,5-benzothiazepin-8-yl)oxy]-2-fluoroprop-2-enoic acid (PubChem CID 175270853) has the molecular formula C24H28FNO5S2 and a molecular weight of 493.62 g/mol. Its IUPAC name is 3-[(3-butyl-7-ethylsulfanyl-1,1-dioxo-5-phenyl-3,4-dihydro-2H-1λ6,5-benzothiazepin-8-yl)oxy]-2-fluoroprop-2-enoic acid.

Molecular Properties

Compound Name3-[(3-butyl-7-ethylsulfanyl-1,1-dioxo-5-phenyl-3,4-dihydro-2H-1λ6,5-benzothiazepin-8-yl)oxy]-2-fluoroprop-2-enoic acid
PubChem CID175270853
Molecular FormulaC24H28FNO5S2
Molecular Weight493.62 g/mol
Exact Mass493.14
IUPAC Name3-[(3-butyl-7-ethylsulfanyl-1,1-dioxo-5-phenyl-3,4-dihydro-2H-1λ6,5-benzothiazepin-8-yl)oxy]-2-fluoroprop-2-enoic acid
SMILESCCCCC1CN(c2ccccc2)c2cc(SCC)c(OC=C(F)C(=O)O)cc2S(=O)(=O)C1
InChIInChI=1S/C24H28FNO5S2/c1-3-5-9-17-14-26(18-10-7-6-8-11-18)20-12-22(32-4-2)21(31-15-19(25)24(27)28)13-23(20)33(29,30)16-17/h6-8,10-13,15,17H,3-5,9,14,16H2,1-2H3,(H,27,28)
InChIKeyMQPLDMGAMRHCKL-UHFFFAOYSA-N
XLogP5.80
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.62
LogP ≤ 55.80
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 3-[(3-butyl-7-ethylsulfanyl-1,1-dioxo-5-phenyl-3,4-dihydro-2H-1λ6,5-benzothiazepin-8-yl)oxy]-2-fluoroprop-2-enoic acid with MolForge

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Launch Full Analysis

Related Compounds

(E)-3-[[(3S)-3-butyl-7-ethylsulfanyl-5-(4-fluorophenyl)-1,1-dioxo-3,4-dihydro-2H-1λ6,5-benzothiazepin-8-yl]oxy]prop-2-enoic acid
CID 163389083
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-but-3-ynyl-2-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)oxy]-2-fluoroprop-2-enoic acid
CID 169162292
(Z)-3-[[3-[(E)-but-2-enyl]-2-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]oxy]-2-fluoroprop-2-enoic acid
CID 169162228
3-[(3,3-dibutyl-1,1-dihydroxy-7-methylsulfanyl-5-phenyl-2,4-dihydro-1λ4,2,5-benzothiadiazepin-8-yl)oxy]-2-fluoroprop-2-enoic acid
CID 146268869
(Z)-3-[(3-butyl-7-ethylsulfanyl-1,1-dihydroxy-2-methyl-5-phenyl-2,3,4,5-tetrahydro-1λ4-benzothiepin-8-yl)oxy]-2-fluoroprop-2-enoic acid
CID 175270843
(Z)-3-[[5-(4-aminophenyl)-3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoic acid
CID 146271846
(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
(Z)-3-[(3-butyl-3-ethyl-1,1-dihydroxy-7-methylsulfanyl-5-phenyl-2,4-dihydro-1λ4,2,5-benzothiadiazepin-8-yl)oxy]-2-fluoroprop-2-enoic acid
CID 146268920
(Z)-3-[[5-(4-bromophenyl)-3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoic acid
CID 146272077
3-[(3-butyl-2-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3,4-dihydropyrido[2,3-f][1,2,5]thiadiazepin-8-yl)oxy]-2-fluoroprop-2-enoic acid
CID 174057190
(Z)-2-fluoro-3-[(3-methyl-7-methylsulfanyl-5-phenyl-3,4-dihydro-2H-1,5-benzothiazepin-8-yl)oxy]prop-2-enoic acid
CID 156748680

Frequently Asked Questions

What is the IUPAC name of 3-[(3-butyl-7-ethylsulfanyl-1,1-dioxo-5-phenyl-3,4-dihydro-2H-1λ6,5-benzothiazepin-8-yl)oxy]-2-fluoroprop-2-enoic acid?
The IUPAC name of 3-[(3-butyl-7-ethylsulfanyl-1,1-dioxo-5-phenyl-3,4-dihydro-2H-1λ6,5-benzothiazepin-8-yl)oxy]-2-fluoroprop-2-enoic acid (CID 175270853) is 3-[(3-butyl-7-ethylsulfanyl-1,1-dioxo-5-phenyl-3,4-dihydro-2H-1λ6,5-benzothiazepin-8-yl)oxy]-2-fluoroprop-2-enoic acid.
What is the SMILES notation for 3-[(3-butyl-7-ethylsulfanyl-1,1-dioxo-5-phenyl-3,4-dihydro-2H-1λ6,5-benzothiazepin-8-yl)oxy]-2-fluoroprop-2-enoic acid?
The canonical SMILES for 3-[(3-butyl-7-ethylsulfanyl-1,1-dioxo-5-phenyl-3,4-dihydro-2H-1λ6,5-benzothiazepin-8-yl)oxy]-2-fluoroprop-2-enoic acid is CCCCC1CN(c2ccccc2)c2cc(SCC)c(OC=C(F)C(=O)O)cc2S(=O)(=O)C1.
What is the InChIKey of 3-[(3-butyl-7-ethylsulfanyl-1,1-dioxo-5-phenyl-3,4-dihydro-2H-1λ6,5-benzothiazepin-8-yl)oxy]-2-fluoroprop-2-enoic acid?
The InChIKey is MQPLDMGAMRHCKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FNO5S2/c1-3-5-9-17-14-26(18-10-7-6-8-11-18)20-12-22(32-4-2)21(31-15-19(25)24(27)28)13-23(20)33(29,30)16-17/h6-8,10-13,15,17H,3-5,9,14,16H2,1-2H3,(H,27,28).
What are the key properties of 3-[(3-butyl-7-ethylsulfanyl-1,1-dioxo-5-phenyl-3,4-dihydro-2H-1λ6,5-benzothiazepin-8-yl)oxy]-2-fluoroprop-2-enoic acid?
3-[(3-butyl-7-ethylsulfanyl-1,1-dioxo-5-phenyl-3,4-dihydro-2H-1λ6,5-benzothiazepin-8-yl)oxy]-2-fluoroprop-2-enoic acid has a molecular weight of 493.62 g/mol, XLogP of 5.80, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-butyl-7-ethylsulfanyl-1,1-dioxo-5-phenyl-3,4-dihydro-2H-1λ6,5-benzothiazepin-8-yl)oxy]-2-fluoroprop-2-enoic acid is sourced from PubChem (CID 175270853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).