6H-benzo[c][1,5]benzothiazepine-11-carbaldehyde

C14H11NOS — CID 817989

IUPAC6H-benzo[c][1,5]benzothiazepine-11-carbaldehyde
SMILESO=CN1c2ccccc2CSc2ccccc21
InChIInChI=1S/C14H11NOS/c16-10-15-12-6-2-1-5-11(12)9-17-14-8-4-3-7-13(14)15/h1-8,10H,9H2
InChIKeyLFIPBQACKNGZCI-UHFFFAOYSA-N
MW241.32 g/mol
LogP3.59
Rot. Bonds1

About 6H-benzo[c][1,5]benzothiazepine-11-carbaldehyde

6H-benzo[c][1,5]benzothiazepine-11-carbaldehyde (PubChem CID 817989) has the molecular formula C14H11NOS and a molecular weight of 241.32 g/mol. Its IUPAC name is 6H-benzo[c][1,5]benzothiazepine-11-carbaldehyde.

Molecular Properties

Compound Name6H-benzo[c][1,5]benzothiazepine-11-carbaldehyde
PubChem CID817989
Molecular FormulaC14H11NOS
Molecular Weight241.32 g/mol
Exact Mass241.06
IUPAC Name6H-benzo[c][1,5]benzothiazepine-11-carbaldehyde
SMILESO=CN1c2ccccc2CSc2ccccc21
InChIInChI=1S/C14H11NOS/c16-10-15-12-6-2-1-5-11(12)9-17-14-8-4-3-7-13(14)15/h1-8,10H,9H2
InChIKeyLFIPBQACKNGZCI-UHFFFAOYSA-N
XLogP3.59
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.32
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Mls002694924
CID 259420
6,11-Dihydrobenzo[c][1,5]benzothiazepine
CID 826971
5-benzyl-2,3-dihydrobenzo[b][1,4]thiazepin-4(5H)-one
CID 12629212
5-Benzyl-2-methyl-2,3-dihydrobenzo[b][1,4]thiazepin-4(5H)-one
CID 20878104
N-(2-benzylsulfanylphenyl)-N-ethylacetamide
CID 122211656
N-benzyl-N-(2-ethylsulfanylphenyl)acetamide
CID 122211662
5-Methyl-2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-one
CID 3719176
5-Benzyl-1,1-dioxo-2,3-dihydro-1lambda6,5-benzothiazepin-4-one
CID 6623563
5-Methyl-2-phenyl-1,5-benzothiazepin-4-one
CID 13666284
2-Phenyl-1,4-benzothiazine-4-carbaldehyde
CID 86209805
N-benzyl-N-[4-(methylsulfanyl)phenyl]formamide
CID 20740855
5-[(3-Fluorophenyl)methyl]-2,3-dihydro-1,5-benzothiazepin-4-one
CID 7117103

Frequently Asked Questions

What is the IUPAC name of 6H-benzo[c][1,5]benzothiazepine-11-carbaldehyde?
The IUPAC name of 6H-benzo[c][1,5]benzothiazepine-11-carbaldehyde (CID 817989) is 6H-benzo[c][1,5]benzothiazepine-11-carbaldehyde.
What is the SMILES notation for 6H-benzo[c][1,5]benzothiazepine-11-carbaldehyde?
The canonical SMILES for 6H-benzo[c][1,5]benzothiazepine-11-carbaldehyde is O=CN1c2ccccc2CSc2ccccc21.
What is the InChIKey of 6H-benzo[c][1,5]benzothiazepine-11-carbaldehyde?
The InChIKey is LFIPBQACKNGZCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NOS/c16-10-15-12-6-2-1-5-11(12)9-17-14-8-4-3-7-13(14)15/h1-8,10H,9H2.
What are the key properties of 6H-benzo[c][1,5]benzothiazepine-11-carbaldehyde?
6H-benzo[c][1,5]benzothiazepine-11-carbaldehyde has a molecular weight of 241.32 g/mol, XLogP of 3.59, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6H-benzo[c][1,5]benzothiazepine-11-carbaldehyde is sourced from PubChem (CID 817989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).