2-ethyl-1,1-dioxo-5-phenyl-2,3,4,5-tetrahydro-1λ6,4-benzothiazepine-3-carbaldehyde

C18H19NO3S — CID 18968825

IUPAC2-ethyl-1,1-dioxo-5-phenyl-2,3,4,5-tetrahydro-1λ6,4-benzothiazepine-3-carbaldehyde
SMILESCCC1C(C=O)NC(c2ccccc2)c2ccccc2S1(=O)=O
InChIInChI=1S/C18H19NO3S/c1-2-16-15(12-20)19-18(13-8-4-3-5-9-13)14-10-6-7-11-17(14)23(16,21)22/h3-12,15-16,18-19H,2H2,1H3
InChIKeyHJASJXILTSUIJM-UHFFFAOYSA-N
MW329.42 g/mol
LogP2.50
Rot. Bonds3

About 2-ethyl-1,1-dioxo-5-phenyl-2,3,4,5-tetrahydro-1λ6,4-benzothiazepine-3-carbaldehyde

2-ethyl-1,1-dioxo-5-phenyl-2,3,4,5-tetrahydro-1λ6,4-benzothiazepine-3-carbaldehyde (PubChem CID 18968825) has the molecular formula C18H19NO3S and a molecular weight of 329.42 g/mol. Its IUPAC name is 2-ethyl-1,1-dioxo-5-phenyl-2,3,4,5-tetrahydro-1λ6,4-benzothiazepine-3-carbaldehyde.

Molecular Properties

Compound Name2-ethyl-1,1-dioxo-5-phenyl-2,3,4,5-tetrahydro-1λ6,4-benzothiazepine-3-carbaldehyde
PubChem CID18968825
Molecular FormulaC18H19NO3S
Molecular Weight329.42 g/mol
Exact Mass329.11
IUPAC Name2-ethyl-1,1-dioxo-5-phenyl-2,3,4,5-tetrahydro-1λ6,4-benzothiazepine-3-carbaldehyde
SMILESCCC1C(C=O)NC(c2ccccc2)c2ccccc2S1(=O)=O
InChIInChI=1S/C18H19NO3S/c1-2-16-15(12-20)19-18(13-8-4-3-5-9-13)14-10-6-7-11-17(14)23(16,21)22/h3-12,15-16,18-19H,2H2,1H3
InChIKeyHJASJXILTSUIJM-UHFFFAOYSA-N
XLogP2.50
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 52.50
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 2-ethyl-1,1-dioxo-5-phenyl-2,3,4,5-tetrahydro-1λ6,4-benzothiazepine-3-carbaldehyde?
The IUPAC name of 2-ethyl-1,1-dioxo-5-phenyl-2,3,4,5-tetrahydro-1λ6,4-benzothiazepine-3-carbaldehyde (CID 18968825) is 2-ethyl-1,1-dioxo-5-phenyl-2,3,4,5-tetrahydro-1λ6,4-benzothiazepine-3-carbaldehyde.
What is the SMILES notation for 2-ethyl-1,1-dioxo-5-phenyl-2,3,4,5-tetrahydro-1λ6,4-benzothiazepine-3-carbaldehyde?
The canonical SMILES for 2-ethyl-1,1-dioxo-5-phenyl-2,3,4,5-tetrahydro-1λ6,4-benzothiazepine-3-carbaldehyde is CCC1C(C=O)NC(c2ccccc2)c2ccccc2S1(=O)=O.
What is the InChIKey of 2-ethyl-1,1-dioxo-5-phenyl-2,3,4,5-tetrahydro-1λ6,4-benzothiazepine-3-carbaldehyde?
The InChIKey is HJASJXILTSUIJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO3S/c1-2-16-15(12-20)19-18(13-8-4-3-5-9-13)14-10-6-7-11-17(14)23(16,21)22/h3-12,15-16,18-19H,2H2,1H3.
What are the key properties of 2-ethyl-1,1-dioxo-5-phenyl-2,3,4,5-tetrahydro-1λ6,4-benzothiazepine-3-carbaldehyde?
2-ethyl-1,1-dioxo-5-phenyl-2,3,4,5-tetrahydro-1λ6,4-benzothiazepine-3-carbaldehyde has a molecular weight of 329.42 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1,1-dioxo-5-phenyl-2,3,4,5-tetrahydro-1λ6,4-benzothiazepine-3-carbaldehyde is sourced from PubChem (CID 18968825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).