1-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)prop-2-en-1-one

C13H15NO2S — CID 11391024

IUPAC1-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)prop-2-en-1-one
SMILESC=CC(=O)N1CCSc2ccc(OC)cc2C1
InChIInChI=1S/C13H15NO2S/c1-3-13(15)14-6-7-17-12-5-4-11(16-2)8-10(12)9-14/h3-5,8H,1,6-7,9H2,2H3
InChIKeySBEQDBRASWIIOR-UHFFFAOYSA-N
MW249.33 g/mol
LogP2.32
Rot. Bonds2

About 1-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)prop-2-en-1-one

1-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)prop-2-en-1-one (PubChem CID 11391024) has the molecular formula C13H15NO2S and a molecular weight of 249.33 g/mol. Its IUPAC name is 1-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)prop-2-en-1-one
PubChem CID11391024
Molecular FormulaC13H15NO2S
Molecular Weight249.33 g/mol
Exact Mass249.08
IUPAC Name1-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)prop-2-en-1-one
SMILESC=CC(=O)N1CCSc2ccc(OC)cc2C1
InChIInChI=1S/C13H15NO2S/c1-3-13(15)14-6-7-17-12-5-4-11(16-2)8-10(12)9-14/h3-5,8H,1,6-7,9H2,2H3
InChIKeySBEQDBRASWIIOR-UHFFFAOYSA-N
XLogP2.32
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.33
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)prop-2-en-1-one?
The IUPAC name of 1-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)prop-2-en-1-one (CID 11391024) is 1-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)prop-2-en-1-one.
What is the SMILES notation for 1-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)prop-2-en-1-one?
The canonical SMILES for 1-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)prop-2-en-1-one is C=CC(=O)N1CCSc2ccc(OC)cc2C1.
What is the InChIKey of 1-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)prop-2-en-1-one?
The InChIKey is SBEQDBRASWIIOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2S/c1-3-13(15)14-6-7-17-12-5-4-11(16-2)8-10(12)9-14/h3-5,8H,1,6-7,9H2,2H3.
What are the key properties of 1-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)prop-2-en-1-one?
1-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)prop-2-en-1-one has a molecular weight of 249.33 g/mol, XLogP of 2.32, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)prop-2-en-1-one is sourced from PubChem (CID 11391024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).