2-phenylthieno[3,2-c]pyridine-4,6,7-trione

C13H7NO3S — CID 139193964

IUPAC2-phenylthieno[3,2-c]pyridine-4,6,7-trione
SMILESO=C1NC(=O)c2cc(-c3ccccc3)sc2C1=O
InChIInChI=1S/C13H7NO3S/c15-10-11-8(12(16)14-13(10)17)6-9(18-11)7-4-2-1-3-5-7/h1-6H,(H,14,16,17)
InChIKeyIMDNSVLQVQIAKK-UHFFFAOYSA-N
MW257.27 g/mol
LogP1.87
Rot. Bonds1

About 2-phenylthieno[3,2-c]pyridine-4,6,7-trione

2-phenylthieno[3,2-c]pyridine-4,6,7-trione (PubChem CID 139193964) has the molecular formula C13H7NO3S and a molecular weight of 257.27 g/mol. Its IUPAC name is 2-phenylthieno[3,2-c]pyridine-4,6,7-trione.

Molecular Properties

Compound Name2-phenylthieno[3,2-c]pyridine-4,6,7-trione
PubChem CID139193964
Molecular FormulaC13H7NO3S
Molecular Weight257.27 g/mol
Exact Mass257.01
IUPAC Name2-phenylthieno[3,2-c]pyridine-4,6,7-trione
SMILESO=C1NC(=O)c2cc(-c3ccccc3)sc2C1=O
InChIInChI=1S/C13H7NO3S/c15-10-11-8(12(16)14-13(10)17)6-9(18-11)7-4-2-1-3-5-7/h1-6H,(H,14,16,17)
InChIKeyIMDNSVLQVQIAKK-UHFFFAOYSA-N
XLogP1.87
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.27
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-phenylthieno[3,2-c]pyridine-4,6,7-trione?
The IUPAC name of 2-phenylthieno[3,2-c]pyridine-4,6,7-trione (CID 139193964) is 2-phenylthieno[3,2-c]pyridine-4,6,7-trione.
What is the SMILES notation for 2-phenylthieno[3,2-c]pyridine-4,6,7-trione?
The canonical SMILES for 2-phenylthieno[3,2-c]pyridine-4,6,7-trione is O=C1NC(=O)c2cc(-c3ccccc3)sc2C1=O.
What is the InChIKey of 2-phenylthieno[3,2-c]pyridine-4,6,7-trione?
The InChIKey is IMDNSVLQVQIAKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7NO3S/c15-10-11-8(12(16)14-13(10)17)6-9(18-11)7-4-2-1-3-5-7/h1-6H,(H,14,16,17).
What are the key properties of 2-phenylthieno[3,2-c]pyridine-4,6,7-trione?
2-phenylthieno[3,2-c]pyridine-4,6,7-trione has a molecular weight of 257.27 g/mol, XLogP of 1.87, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylthieno[3,2-c]pyridine-4,6,7-trione is sourced from PubChem (CID 139193964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).