(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

C48H56Cl2N2O10S2 — CID 157065517

IUPAC(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
SMILESCCCC[C@@]1(CC)CN(c2ccccc2)c2cc(Cl)c(O/C=C/C(=O)O)cc2S(=O)(=O)C1.CCCC[C@]1(CC)CN(c2ccccc2)c2cc(Cl)c(O/C=C/C(=O)O)cc2S(=O)(=O)C1
InChIInChI=1S/2C24H28ClNO5S/c2*1-3-5-12-24(4-2)16-26(18-9-7-6-8-10-18)20-14-19(25)21(31-13-11-23(27)28)15-22(20)32(29,30)17-24/h2*6-11,13-15H,3-5,12,16-17H2,1-2H3,(H,27,28)/b2*13-11+/t2*24-/m10/s1
InChIKeyABVHRVOTNGWZFB-ZGOWGULQSA-N
MW956.02 g/mol
LogP11.66
Rot. Bonds16

About (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

(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 (PubChem CID 157065517) has the molecular formula C48H56Cl2N2O10S2 and a molecular weight of 956.02 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID157065517
Molecular FormulaC48H56Cl2N2O10S2
Molecular Weight956.02 g/mol
Exact Mass954.28
IUPAC Name(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
SMILESCCCC[C@@]1(CC)CN(c2ccccc2)c2cc(Cl)c(O/C=C/C(=O)O)cc2S(=O)(=O)C1.CCCC[C@]1(CC)CN(c2ccccc2)c2cc(Cl)c(O/C=C/C(=O)O)cc2S(=O)(=O)C1
InChIInChI=1S/2C24H28ClNO5S/c2*1-3-5-12-24(4-2)16-26(18-9-7-6-8-10-18)20-14-19(25)21(31-13-11-23(27)28)15-22(20)32(29,30)17-24/h2*6-11,13-15H,3-5,12,16-17H2,1-2H3,(H,27,28)/b2*13-11+/t2*24-/m10/s1
InChIKeyABVHRVOTNGWZFB-ZGOWGULQSA-N
XLogP11.66
TPSA167.82 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500956.02
LogP ≤ 511.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCC[C@@]1(CC)CN(c2ccccc2)c2cc(Cl)c(O/C=C/C(=O)O)cc2S(=O)(=O)C1.CCCC[C@]1(CC)CN(c2ccccc2)c2cc(Cl)c(O/C=C/C(=O)O)cc2S(=O)(=O)C1.
What is the InChIKey of (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?
The InChIKey is ABVHRVOTNGWZFB-ZGOWGULQSA-N. The full InChI is InChI=1S/2C24H28ClNO5S/c2*1-3-5-12-24(4-2)16-26(18-9-7-6-8-10-18)20-14-19(25)21(31-13-11-23(27)28)15-22(20)32(29,30)17-24/h2*6-11,13-15H,3-5,12,16-17H2,1-2H3,(H,27,28)/b2*13-11+/t2*24-/m10/s1.
What are the key properties of (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?
(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 has a molecular weight of 956.02 g/mol, XLogP of 11.66, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 157065517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).