[2-(3H-azepine-7-carbonyl)phenyl] 3-sulfanylpropanoate

C16H15NO3S — CID 57247394

IUPAC[2-(3H-azepine-7-carbonyl)phenyl] 3-sulfanylpropanoate
SMILESO=C(CCS)Oc1ccccc1C(=O)C1=CC=CCC=N1
InChIInChI=1S/C16H15NO3S/c18-15(9-11-21)20-14-8-4-3-6-12(14)16(19)13-7-2-1-5-10-17-13/h1-4,6-8,10,21H,5,9,11H2
InChIKeyKZLIUZLMCRHATP-UHFFFAOYSA-N
MW301.37 g/mol
LogP3.01
Rot. Bonds5

About [2-(3H-azepine-7-carbonyl)phenyl] 3-sulfanylpropanoate

[2-(3H-azepine-7-carbonyl)phenyl] 3-sulfanylpropanoate (PubChem CID 57247394) has the molecular formula C16H15NO3S and a molecular weight of 301.37 g/mol. Its IUPAC name is [2-(3H-azepine-7-carbonyl)phenyl] 3-sulfanylpropanoate.

Molecular Properties

Compound Name[2-(3H-azepine-7-carbonyl)phenyl] 3-sulfanylpropanoate
PubChem CID57247394
Molecular FormulaC16H15NO3S
Molecular Weight301.37 g/mol
Exact Mass301.08
IUPAC Name[2-(3H-azepine-7-carbonyl)phenyl] 3-sulfanylpropanoate
SMILESO=C(CCS)Oc1ccccc1C(=O)C1=CC=CCC=N1
InChIInChI=1S/C16H15NO3S/c18-15(9-11-21)20-14-8-4-3-6-12(14)16(19)13-7-2-1-5-10-17-13/h1-4,6-8,10,21H,5,9,11H2
InChIKeyKZLIUZLMCRHATP-UHFFFAOYSA-N
XLogP3.01
TPSA55.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[2-(pyrrolidine-1-carbonyl)phenyl] 3-sulfanylpropanoate
CID 57178840
[2-(2-butanoyloxybenzoyl)phenyl] butanoate
CID 139701045
(2-fluorophenyl) 3-sulfanylpropanoate
CID 86052202
[2-[2-[2-(2-nonanoyloxybenzoyl)benzoyl]peroxycarbonylbenzoyl]phenyl] nonanoate
CID 87310604
(2-benzoylphenyl) 2-methoxyacetate
CID 150870757
[2-(3-methylpyridine-2-carbonyl)phenyl] hexanoate
CID 170564670
[2-(2-sulfanylacetyl)phenyl] propanoate
CID 87997149
[2-(3,4,5-tribromo-1H-pyrrole-2-carbonyl)phenyl] heptanoate
CID 14599975
methyl 2-butanoyloxybenzoate
CID 836876
(2-carbamoylphenyl) 4-(methylamino)butanoate
CID 175602268
2-pent-4-ynoyloxybenzoic acid
CID 102103657
2-(6-bromohexanoyloxy)benzoic acid
CID 91612936

Frequently Asked Questions

What is the IUPAC name of [2-(3H-azepine-7-carbonyl)phenyl] 3-sulfanylpropanoate?
The IUPAC name of [2-(3H-azepine-7-carbonyl)phenyl] 3-sulfanylpropanoate (CID 57247394) is [2-(3H-azepine-7-carbonyl)phenyl] 3-sulfanylpropanoate.
What is the SMILES notation for [2-(3H-azepine-7-carbonyl)phenyl] 3-sulfanylpropanoate?
The canonical SMILES for [2-(3H-azepine-7-carbonyl)phenyl] 3-sulfanylpropanoate is O=C(CCS)Oc1ccccc1C(=O)C1=CC=CCC=N1.
What is the InChIKey of [2-(3H-azepine-7-carbonyl)phenyl] 3-sulfanylpropanoate?
The InChIKey is KZLIUZLMCRHATP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO3S/c18-15(9-11-21)20-14-8-4-3-6-12(14)16(19)13-7-2-1-5-10-17-13/h1-4,6-8,10,21H,5,9,11H2.
What are the key properties of [2-(3H-azepine-7-carbonyl)phenyl] 3-sulfanylpropanoate?
[2-(3H-azepine-7-carbonyl)phenyl] 3-sulfanylpropanoate has a molecular weight of 301.37 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3H-azepine-7-carbonyl)phenyl] 3-sulfanylpropanoate is sourced from PubChem (CID 57247394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).