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

C24H28ClNO5S — CID 175351070

IUPAC3-[(3-butyl-7-chloro-3-ethyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]prop-2-enoic acid
SMILESCCCCC1(CC)CN(c2ccccc2)c2cc(Cl)c(OC=CC(=O)O)cc2S(=O)(=O)C1
InChIInChI=1S/C24H28ClNO5S/c1-3-5-12-24(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/h6-11,13-15H,3-5,12,16-17H2,1-2H3,(H,27,28)
InChIKeyFSFQGPAJKJWWOV-UHFFFAOYSA-N
MW478.01 g/mol
LogP5.83
Rot. Bonds8

About 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

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 (PubChem CID 175351070) has the molecular formula C24H28ClNO5S and a molecular weight of 478.01 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(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 CID175351070
Molecular FormulaC24H28ClNO5S
Molecular Weight478.01 g/mol
Exact Mass477.14
IUPAC Name3-[(3-butyl-7-chloro-3-ethyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]prop-2-enoic acid
SMILESCCCCC1(CC)CN(c2ccccc2)c2cc(Cl)c(OC=CC(=O)O)cc2S(=O)(=O)C1
InChIInChI=1S/C24H28ClNO5S/c1-3-5-12-24(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/h6-11,13-15H,3-5,12,16-17H2,1-2H3,(H,27,28)
InChIKeyFSFQGPAJKJWWOV-UHFFFAOYSA-N
XLogP5.83
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.01
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCC1(CC)CN(c2ccccc2)c2cc(Cl)c(OC=CC(=O)O)cc2S(=O)(=O)C1.
What is the InChIKey of 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?
The InChIKey is FSFQGPAJKJWWOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClNO5S/c1-3-5-12-24(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/h6-11,13-15H,3-5,12,16-17H2,1-2H3,(H,27,28).
What are the key properties of 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?
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 has a molecular weight of 478.01 g/mol, XLogP of 5.83, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 175351070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).