(E)-3-[(3-butyl-7-methyl-1-oxo-5-phenyl-3,4-dihydro-2H-1λ4,5-benzothiazepin-8-yl)oxy]prop-2-enoic acid;ethane

C29H45NO4S — CID 153372061

IUPAC(E)-3-[(3-butyl-7-methyl-1-oxo-5-phenyl-3,4-dihydro-2H-1λ4,5-benzothiazepin-8-yl)oxy]prop-2-enoic acid;ethane
SMILESCC.CC.CC.CCCCC1CN(c2ccccc2)c2cc(C)c(O/C=C/C(=O)O)cc2S(=O)C1
InChIInChI=1S/C23H27NO4S.3C2H6/c1-3-4-8-18-15-24(19-9-6-5-7-10-19)20-13-17(2)21(28-12-11-23(25)26)14-22(20)29(27)16-18;3*1-2/h5-7,9-14,18H,3-4,8,15-16H2,1-2H3,(H,25,26);3*1-2H3/b12-11+;;;
InChIKeyZLTDDWLUUGOOKO-UECMSYGKSA-N
MW503.75 g/mol
LogP8.12
Rot. Bonds7

About (E)-3-[(3-butyl-7-methyl-1-oxo-5-phenyl-3,4-dihydro-2H-1λ4,5-benzothiazepin-8-yl)oxy]prop-2-enoic acid;ethane

(E)-3-[(3-butyl-7-methyl-1-oxo-5-phenyl-3,4-dihydro-2H-1λ4,5-benzothiazepin-8-yl)oxy]prop-2-enoic acid;ethane (PubChem CID 153372061) has the molecular formula C29H45NO4S and a molecular weight of 503.75 g/mol. Its IUPAC name is (E)-3-[(3-butyl-7-methyl-1-oxo-5-phenyl-3,4-dihydro-2H-1λ4,5-benzothiazepin-8-yl)oxy]prop-2-enoic acid;ethane.

Molecular Properties

Compound Name(E)-3-[(3-butyl-7-methyl-1-oxo-5-phenyl-3,4-dihydro-2H-1λ4,5-benzothiazepin-8-yl)oxy]prop-2-enoic acid;ethane
PubChem CID153372061
Molecular FormulaC29H45NO4S
Molecular Weight503.75 g/mol
Exact Mass503.31
IUPAC Name(E)-3-[(3-butyl-7-methyl-1-oxo-5-phenyl-3,4-dihydro-2H-1λ4,5-benzothiazepin-8-yl)oxy]prop-2-enoic acid;ethane
SMILESCC.CC.CC.CCCCC1CN(c2ccccc2)c2cc(C)c(O/C=C/C(=O)O)cc2S(=O)C1
InChIInChI=1S/C23H27NO4S.3C2H6/c1-3-4-8-18-15-24(19-9-6-5-7-10-19)20-13-17(2)21(28-12-11-23(25)26)14-22(20)29(27)16-18;3*1-2/h5-7,9-14,18H,3-4,8,15-16H2,1-2H3,(H,25,26);3*1-2H3/b12-11+;;;
InChIKeyZLTDDWLUUGOOKO-UECMSYGKSA-N
XLogP8.12
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.75
LogP ≤ 58.12
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 (E)-3-[(3-butyl-7-methyl-1-oxo-5-phenyl-3,4-dihydro-2H-1λ4,5-benzothiazepin-8-yl)oxy]prop-2-enoic acid;ethane with MolForge

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Launch Full Analysis

Related Compounds

(E)-3-[(3,3-dibutyl-7-ethyl-1-oxo-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]prop-2-enoic acid
CID 146271943
(E)-3-[(3,3-dibutyl-7-cyano-1-oxo-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]prop-2-enoic acid
CID 146272106
3-[[3-butyl-5-(4-fluorophenyl)-7-methylsulfanyl-1-oxo-3,4-dihydro-2H-1λ4,5-benzothiazepin-8-yl]oxy]propanoic acid
CID 154673987
ethane;methyl 3-[[3-butyl-5-(4-fluorophenyl)-7-methylsulfanyl-1-oxo-3,4-dihydro-2H-1λ4,5-benzothiazepin-8-yl]oxy]propanoate
CID 154673958
(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
ethyl (E)-3-[(3-butyl-3-ethyl-7-ethylsulfanyl-1-oxo-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]prop-2-enoate
CID 146271864
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
2-methylbutan-2-yl (E)-3-[(3-butyl-2-methyl-7-methylsulfanyl-5-phenyl-3,4-dihydro-2H-1,5-benzothiazepin-8-yl)oxy]prop-2-enoate
CID 169162425
3-[(3-butyl-7-chloro-3-ethyl-1,1-dihydroxy-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]prop-2-enoic acid
CID 175351071
3-[(3-butyl-7-chloro-3-ethyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]prop-2-enoic acid
CID 175351070
(E)-3-[[(3R)-3-butyl-7-chloro-3-ethyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]prop-2-enoic acid;(E)-3-[[(3S)-3-butyl-7-chloro-3-ethyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]prop-2-enoic acid
CID 157065517
(E)-3-[[(3R)-3-but-3-enyl-2-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]oxy]prop-2-enoic acid
CID 169162465

Frequently Asked Questions

What is the IUPAC name of (E)-3-[(3-butyl-7-methyl-1-oxo-5-phenyl-3,4-dihydro-2H-1λ4,5-benzothiazepin-8-yl)oxy]prop-2-enoic acid;ethane?
The IUPAC name of (E)-3-[(3-butyl-7-methyl-1-oxo-5-phenyl-3,4-dihydro-2H-1λ4,5-benzothiazepin-8-yl)oxy]prop-2-enoic acid;ethane (CID 153372061) is (E)-3-[(3-butyl-7-methyl-1-oxo-5-phenyl-3,4-dihydro-2H-1λ4,5-benzothiazepin-8-yl)oxy]prop-2-enoic acid;ethane.
What is the SMILES notation for (E)-3-[(3-butyl-7-methyl-1-oxo-5-phenyl-3,4-dihydro-2H-1λ4,5-benzothiazepin-8-yl)oxy]prop-2-enoic acid;ethane?
The canonical SMILES for (E)-3-[(3-butyl-7-methyl-1-oxo-5-phenyl-3,4-dihydro-2H-1λ4,5-benzothiazepin-8-yl)oxy]prop-2-enoic acid;ethane is CC.CC.CC.CCCCC1CN(c2ccccc2)c2cc(C)c(O/C=C/C(=O)O)cc2S(=O)C1.
What is the InChIKey of (E)-3-[(3-butyl-7-methyl-1-oxo-5-phenyl-3,4-dihydro-2H-1λ4,5-benzothiazepin-8-yl)oxy]prop-2-enoic acid;ethane?
The InChIKey is ZLTDDWLUUGOOKO-UECMSYGKSA-N. The full InChI is InChI=1S/C23H27NO4S.3C2H6/c1-3-4-8-18-15-24(19-9-6-5-7-10-19)20-13-17(2)21(28-12-11-23(25)26)14-22(20)29(27)16-18;3*1-2/h5-7,9-14,18H,3-4,8,15-16H2,1-2H3,(H,25,26);3*1-2H3/b12-11+;;;.
What are the key properties of (E)-3-[(3-butyl-7-methyl-1-oxo-5-phenyl-3,4-dihydro-2H-1λ4,5-benzothiazepin-8-yl)oxy]prop-2-enoic acid;ethane?
(E)-3-[(3-butyl-7-methyl-1-oxo-5-phenyl-3,4-dihydro-2H-1λ4,5-benzothiazepin-8-yl)oxy]prop-2-enoic acid;ethane has a molecular weight of 503.75 g/mol, XLogP of 8.12, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(3-butyl-7-methyl-1-oxo-5-phenyl-3,4-dihydro-2H-1λ4,5-benzothiazepin-8-yl)oxy]prop-2-enoic acid;ethane is sourced from PubChem (CID 153372061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).