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

C16H16BrNO5S — CID 3068430

IUPAC5-[(2-bromophenyl)methyl]-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-2-one;oxalic acid
SMILESO=C(O)C(=O)O.O=C1C=C2CN(Cc3ccccc3Br)CCC2S1
InChIInChI=1S/C14H14BrNOS.C2H2O4/c15-12-4-2-1-3-10(12)8-16-6-5-13-11(9-16)7-14(17)18-13;3-1(4)2(5)6/h1-4,7,13H,5-6,8-9H2;(H,3,4)(H,5,6)
InChIKeyHVKVWIXCUYYQFI-UHFFFAOYSA-N
MW414.28 g/mol
LogP2.38
Rot. Bonds2

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

5-[(2-bromophenyl)methyl]-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-2-one;oxalic acid (PubChem CID 3068430) has the molecular formula C16H16BrNO5S and a molecular weight of 414.28 g/mol. Its IUPAC name is 5-[(2-bromophenyl)methyl]-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-2-one;oxalic acid.

Molecular Properties

Compound Name5-[(2-bromophenyl)methyl]-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-2-one;oxalic acid
PubChem CID3068430
Molecular FormulaC16H16BrNO5S
Molecular Weight414.28 g/mol
Exact Mass412.99
IUPAC Name5-[(2-bromophenyl)methyl]-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-2-one;oxalic acid
SMILESO=C(O)C(=O)O.O=C1C=C2CN(Cc3ccccc3Br)CCC2S1
InChIInChI=1S/C14H14BrNOS.C2H2O4/c15-12-4-2-1-3-10(12)8-16-6-5-13-11(9-16)7-14(17)18-13;3-1(4)2(5)6/h1-4,7,13H,5-6,8-9H2;(H,3,4)(H,5,6)
InChIKeyHVKVWIXCUYYQFI-UHFFFAOYSA-N
XLogP2.38
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.28
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-[(2-bromophenyl)methyl]-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-2-one;oxalic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 3068435
CID 3068435
CID 2901091
CID 2901091
CID 3068431
CID 3068431
CID 17367195
CID 17367195
CID 66445559
CID 66445559
CID 90483831
CID 90483831

Frequently Asked Questions

What is the IUPAC name of 5-[(2-bromophenyl)methyl]-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-2-one;oxalic acid?
The IUPAC name of 5-[(2-bromophenyl)methyl]-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-2-one;oxalic acid (CID 3068430) is 5-[(2-bromophenyl)methyl]-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-2-one;oxalic acid.
What is the SMILES notation for 5-[(2-bromophenyl)methyl]-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-2-one;oxalic acid?
The canonical SMILES for 5-[(2-bromophenyl)methyl]-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-2-one;oxalic acid is O=C(O)C(=O)O.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;oxalic acid?
The InChIKey is HVKVWIXCUYYQFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNOS.C2H2O4/c15-12-4-2-1-3-10(12)8-16-6-5-13-11(9-16)7-14(17)18-13;3-1(4)2(5)6/h1-4,7,13H,5-6,8-9H2;(H,3,4)(H,5,6).
What are the key properties of 5-[(2-bromophenyl)methyl]-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-2-one;oxalic acid?
5-[(2-bromophenyl)methyl]-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-2-one;oxalic acid has a molecular weight of 414.28 g/mol, XLogP of 2.38, 2 rotatable bonds, 2 hydrogen bond donors, and 5 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;oxalic acid is sourced from PubChem (CID 3068430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).