9-methoxy-1-prop-2-enyl-3,4-dihydro-2H-[1]benzothiolo[3,2-e][1,4]diazepin-5-one

C15H16N2O2S — CID 512384

IUPAC9-methoxy-1-prop-2-enyl-3,4-dihydro-2H-[1]benzothiolo[3,2-e][1,4]diazepin-5-one
SMILESC=CCN1CCNC(=O)c2sc3ccc(OC)cc3c21
InChIInChI=1S/C15H16N2O2S/c1-3-7-17-8-6-16-15(18)14-13(17)11-9-10(19-2)4-5-12(11)20-14/h3-5,9H,1,6-8H2,2H3,(H,16,18)
InChIKeyMAJHMMINPXTEPO-UHFFFAOYSA-N
MW288.37 g/mol
LogP2.65
Rot. Bonds3

About 9-methoxy-1-prop-2-enyl-3,4-dihydro-2H-[1]benzothiolo[3,2-e][1,4]diazepin-5-one

9-methoxy-1-prop-2-enyl-3,4-dihydro-2H-[1]benzothiolo[3,2-e][1,4]diazepin-5-one (PubChem CID 512384) has the molecular formula C15H16N2O2S and a molecular weight of 288.37 g/mol. Its IUPAC name is 9-methoxy-1-prop-2-enyl-3,4-dihydro-2H-[1]benzothiolo[3,2-e][1,4]diazepin-5-one.

Molecular Properties

Compound Name9-methoxy-1-prop-2-enyl-3,4-dihydro-2H-[1]benzothiolo[3,2-e][1,4]diazepin-5-one
PubChem CID512384
Molecular FormulaC15H16N2O2S
Molecular Weight288.37 g/mol
Exact Mass288.09
IUPAC Name9-methoxy-1-prop-2-enyl-3,4-dihydro-2H-[1]benzothiolo[3,2-e][1,4]diazepin-5-one
SMILESC=CCN1CCNC(=O)c2sc3ccc(OC)cc3c21
InChIInChI=1S/C15H16N2O2S/c1-3-7-17-8-6-16-15(18)14-13(17)11-9-10(19-2)4-5-12(11)20-14/h3-5,9H,1,6-8H2,2H3,(H,16,18)
InChIKeyMAJHMMINPXTEPO-UHFFFAOYSA-N
XLogP2.65
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-methoxy-1-prop-2-enyl-3,4-dihydro-2H-[1]benzothiolo[3,2-e][1,4]diazepin-5-one?
The IUPAC name of 9-methoxy-1-prop-2-enyl-3,4-dihydro-2H-[1]benzothiolo[3,2-e][1,4]diazepin-5-one (CID 512384) is 9-methoxy-1-prop-2-enyl-3,4-dihydro-2H-[1]benzothiolo[3,2-e][1,4]diazepin-5-one.
What is the SMILES notation for 9-methoxy-1-prop-2-enyl-3,4-dihydro-2H-[1]benzothiolo[3,2-e][1,4]diazepin-5-one?
The canonical SMILES for 9-methoxy-1-prop-2-enyl-3,4-dihydro-2H-[1]benzothiolo[3,2-e][1,4]diazepin-5-one is C=CCN1CCNC(=O)c2sc3ccc(OC)cc3c21.
What is the InChIKey of 9-methoxy-1-prop-2-enyl-3,4-dihydro-2H-[1]benzothiolo[3,2-e][1,4]diazepin-5-one?
The InChIKey is MAJHMMINPXTEPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2S/c1-3-7-17-8-6-16-15(18)14-13(17)11-9-10(19-2)4-5-12(11)20-14/h3-5,9H,1,6-8H2,2H3,(H,16,18).
What are the key properties of 9-methoxy-1-prop-2-enyl-3,4-dihydro-2H-[1]benzothiolo[3,2-e][1,4]diazepin-5-one?
9-methoxy-1-prop-2-enyl-3,4-dihydro-2H-[1]benzothiolo[3,2-e][1,4]diazepin-5-one has a molecular weight of 288.37 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methoxy-1-prop-2-enyl-3,4-dihydro-2H-[1]benzothiolo[3,2-e][1,4]diazepin-5-one is sourced from PubChem (CID 512384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).