2-bromo-6-prop-2-enyl-5,6,7,8-tetrahydrothieno[3,2-c]azepin-4-one

C11H12BrNOS — CID 54269013

IUPAC2-bromo-6-prop-2-enyl-5,6,7,8-tetrahydrothieno[3,2-c]azepin-4-one
SMILESC=CCC1CCc2sc(Br)cc2C(=O)N1
InChIInChI=1S/C11H12BrNOS/c1-2-3-7-4-5-9-8(11(14)13-7)6-10(12)15-9/h2,6-7H,1,3-5H2,(H,13,14)
InChIKeyRIVMMRFJAAIONZ-UHFFFAOYSA-N
MW286.19 g/mol
LogP3.13
Rot. Bonds2

About 2-bromo-6-prop-2-enyl-5,6,7,8-tetrahydrothieno[3,2-c]azepin-4-one

2-bromo-6-prop-2-enyl-5,6,7,8-tetrahydrothieno[3,2-c]azepin-4-one (PubChem CID 54269013) has the molecular formula C11H12BrNOS and a molecular weight of 286.19 g/mol. Its IUPAC name is 2-bromo-6-prop-2-enyl-5,6,7,8-tetrahydrothieno[3,2-c]azepin-4-one.

Molecular Properties

Compound Name2-bromo-6-prop-2-enyl-5,6,7,8-tetrahydrothieno[3,2-c]azepin-4-one
PubChem CID54269013
Molecular FormulaC11H12BrNOS
Molecular Weight286.19 g/mol
Exact Mass284.98
IUPAC Name2-bromo-6-prop-2-enyl-5,6,7,8-tetrahydrothieno[3,2-c]azepin-4-one
SMILESC=CCC1CCc2sc(Br)cc2C(=O)N1
InChIInChI=1S/C11H12BrNOS/c1-2-3-7-4-5-9-8(11(14)13-7)6-10(12)15-9/h2,6-7H,1,3-5H2,(H,13,14)
InChIKeyRIVMMRFJAAIONZ-UHFFFAOYSA-N
XLogP3.13
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.19
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 2-bromo-6-prop-2-enyl-5,6,7,8-tetrahydrothieno[3,2-c]azepin-4-one?
The IUPAC name of 2-bromo-6-prop-2-enyl-5,6,7,8-tetrahydrothieno[3,2-c]azepin-4-one (CID 54269013) is 2-bromo-6-prop-2-enyl-5,6,7,8-tetrahydrothieno[3,2-c]azepin-4-one.
What is the SMILES notation for 2-bromo-6-prop-2-enyl-5,6,7,8-tetrahydrothieno[3,2-c]azepin-4-one?
The canonical SMILES for 2-bromo-6-prop-2-enyl-5,6,7,8-tetrahydrothieno[3,2-c]azepin-4-one is C=CCC1CCc2sc(Br)cc2C(=O)N1.
What is the InChIKey of 2-bromo-6-prop-2-enyl-5,6,7,8-tetrahydrothieno[3,2-c]azepin-4-one?
The InChIKey is RIVMMRFJAAIONZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNOS/c1-2-3-7-4-5-9-8(11(14)13-7)6-10(12)15-9/h2,6-7H,1,3-5H2,(H,13,14).
What are the key properties of 2-bromo-6-prop-2-enyl-5,6,7,8-tetrahydrothieno[3,2-c]azepin-4-one?
2-bromo-6-prop-2-enyl-5,6,7,8-tetrahydrothieno[3,2-c]azepin-4-one has a molecular weight of 286.19 g/mol, XLogP of 3.13, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-prop-2-enyl-5,6,7,8-tetrahydrothieno[3,2-c]azepin-4-one is sourced from PubChem (CID 54269013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).