(3R,5S)-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine-8-carbaldehyde

C22H27NO3S — CID 21309517

IUPAC(3R,5S)-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine-8-carbaldehyde
SMILESCCCC[C@]1(CC)CS(=O)(=O)c2cc(C=O)ccc2[C@H](c2ccccc2)N1
InChIInChI=1S/C22H27NO3S/c1-3-5-13-22(4-2)16-27(25,26)20-14-17(15-24)11-12-19(20)21(23-22)18-9-7-6-8-10-18/h6-12,14-15,21,23H,3-5,13,16H2,1-2H3/t21-,22+/m0/s1
InChIKeyCUIOGHLHEDMPGP-FCHUYYIVSA-N
MW385.53 g/mol
LogP4.30
Rot. Bonds6

About (3R,5S)-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine-8-carbaldehyde

(3R,5S)-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine-8-carbaldehyde (PubChem CID 21309517) has the molecular formula C22H27NO3S and a molecular weight of 385.53 g/mol. Its IUPAC name is (3R,5S)-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine-8-carbaldehyde.

Molecular Properties

Compound Name(3R,5S)-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine-8-carbaldehyde
PubChem CID21309517
Molecular FormulaC22H27NO3S
Molecular Weight385.53 g/mol
Exact Mass385.17
IUPAC Name(3R,5S)-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine-8-carbaldehyde
SMILESCCCC[C@]1(CC)CS(=O)(=O)c2cc(C=O)ccc2[C@H](c2ccccc2)N1
InChIInChI=1S/C22H27NO3S/c1-3-5-13-22(4-2)16-27(25,26)20-14-17(15-24)11-12-19(20)21(23-22)18-9-7-6-8-10-18/h6-12,14-15,21,23H,3-5,13,16H2,1-2H3/t21-,22+/m0/s1
InChIKeyCUIOGHLHEDMPGP-FCHUYYIVSA-N
XLogP4.30
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.53
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,5S)-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine-8-carbaldehyde?
The IUPAC name of (3R,5S)-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine-8-carbaldehyde (CID 21309517) is (3R,5S)-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine-8-carbaldehyde.
What is the SMILES notation for (3R,5S)-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine-8-carbaldehyde?
The canonical SMILES for (3R,5S)-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine-8-carbaldehyde is CCCC[C@]1(CC)CS(=O)(=O)c2cc(C=O)ccc2[C@H](c2ccccc2)N1.
What is the InChIKey of (3R,5S)-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine-8-carbaldehyde?
The InChIKey is CUIOGHLHEDMPGP-FCHUYYIVSA-N. The full InChI is InChI=1S/C22H27NO3S/c1-3-5-13-22(4-2)16-27(25,26)20-14-17(15-24)11-12-19(20)21(23-22)18-9-7-6-8-10-18/h6-12,14-15,21,23H,3-5,13,16H2,1-2H3/t21-,22+/m0/s1.
What are the key properties of (3R,5S)-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine-8-carbaldehyde?
(3R,5S)-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine-8-carbaldehyde has a molecular weight of 385.53 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine-8-carbaldehyde is sourced from PubChem (CID 21309517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).