5-[(2-bromophenyl)methyl]-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-2-one

C14H14BrNOS — CID 3068431

IUPAC5-[(2-bromophenyl)methyl]-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-2-one
SMILESO=C1C=C2CN(Cc3ccccc3Br)CCC2S1
InChIInChI=1S/C14H14BrNOS/c15-12-4-2-1-3-10(12)8-16-6-5-13-11(9-16)7-14(17)18-13/h1-4,7,13H,5-6,8-9H2
InChIKeyBCHVUNIQSDWWJG-UHFFFAOYSA-N
MW324.24 g/mol
LogP3.22
Rot. Bonds2

About 5-[(2-bromophenyl)methyl]-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-2-one

5-[(2-bromophenyl)methyl]-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-2-one (PubChem CID 3068431) has the molecular formula C14H14BrNOS and a molecular weight of 324.24 g/mol. Its IUPAC name is 5-[(2-bromophenyl)methyl]-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-2-one.

Molecular Properties

Compound Name5-[(2-bromophenyl)methyl]-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-2-one
PubChem CID3068431
Molecular FormulaC14H14BrNOS
Molecular Weight324.24 g/mol
Exact Mass323.00
IUPAC Name5-[(2-bromophenyl)methyl]-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-2-one
SMILESO=C1C=C2CN(Cc3ccccc3Br)CCC2S1
InChIInChI=1S/C14H14BrNOS/c15-12-4-2-1-3-10(12)8-16-6-5-13-11(9-16)7-14(17)18-13/h1-4,7,13H,5-6,8-9H2
InChIKeyBCHVUNIQSDWWJG-UHFFFAOYSA-N
XLogP3.22
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.24
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-bromophenyl)methyl]-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-2-one?
The IUPAC name of 5-[(2-bromophenyl)methyl]-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-2-one (CID 3068431) is 5-[(2-bromophenyl)methyl]-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-2-one.
What is the SMILES notation for 5-[(2-bromophenyl)methyl]-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-2-one?
The canonical SMILES for 5-[(2-bromophenyl)methyl]-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-2-one is O=C1C=C2CN(Cc3ccccc3Br)CCC2S1.
What is the InChIKey of 5-[(2-bromophenyl)methyl]-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-2-one?
The InChIKey is BCHVUNIQSDWWJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNOS/c15-12-4-2-1-3-10(12)8-16-6-5-13-11(9-16)7-14(17)18-13/h1-4,7,13H,5-6,8-9H2.
What are the key properties of 5-[(2-bromophenyl)methyl]-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-2-one?
5-[(2-bromophenyl)methyl]-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-2-one has a molecular weight of 324.24 g/mol, XLogP of 3.22, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-bromophenyl)methyl]-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-2-one is sourced from PubChem (CID 3068431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).