4-[3-(2-fluoro-4-iodoanilino)furo[3,2-c]pyridine-2-carbonyl]thiomorpholine-2,3-dione

C18H11FIN3O4S — CID 67452251

IUPAC4-[3-(2-fluoro-4-iodoanilino)furo[3,2-c]pyridine-2-carbonyl]thiomorpholine-2,3-dione
SMILESO=C1SCCN(C(=O)c2oc3ccncc3c2Nc2ccc(I)cc2F)C1=O
InChIInChI=1S/C18H11FIN3O4S/c19-11-7-9(20)1-2-12(11)22-14-10-8-21-4-3-13(10)27-15(14)16(24)23-5-6-28-18(26)17(23)25/h1-4,7-8,22H,5-6H2
InChIKeyOPVMJXGFCBSNEK-UHFFFAOYSA-N
MW511.27 g/mol
LogP3.56
Rot. Bonds3

About 4-[3-(2-fluoro-4-iodoanilino)furo[3,2-c]pyridine-2-carbonyl]thiomorpholine-2,3-dione

4-[3-(2-fluoro-4-iodoanilino)furo[3,2-c]pyridine-2-carbonyl]thiomorpholine-2,3-dione (PubChem CID 67452251) has the molecular formula C18H11FIN3O4S and a molecular weight of 511.27 g/mol. Its IUPAC name is 4-[3-(2-fluoro-4-iodoanilino)furo[3,2-c]pyridine-2-carbonyl]thiomorpholine-2,3-dione.

Molecular Properties

Compound Name4-[3-(2-fluoro-4-iodoanilino)furo[3,2-c]pyridine-2-carbonyl]thiomorpholine-2,3-dione
PubChem CID67452251
Molecular FormulaC18H11FIN3O4S
Molecular Weight511.27 g/mol
Exact Mass510.95
IUPAC Name4-[3-(2-fluoro-4-iodoanilino)furo[3,2-c]pyridine-2-carbonyl]thiomorpholine-2,3-dione
SMILESO=C1SCCN(C(=O)c2oc3ccncc3c2Nc2ccc(I)cc2F)C1=O
InChIInChI=1S/C18H11FIN3O4S/c19-11-7-9(20)1-2-12(11)22-14-10-8-21-4-3-13(10)27-15(14)16(24)23-5-6-28-18(26)17(23)25/h1-4,7-8,22H,5-6H2
InChIKeyOPVMJXGFCBSNEK-UHFFFAOYSA-N
XLogP3.56
TPSA92.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.27
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-fluoro-4-iodoanilino)furo[3,2-c]pyridine-2-carbonyl]thiomorpholine-2,3-dione?
The IUPAC name of 4-[3-(2-fluoro-4-iodoanilino)furo[3,2-c]pyridine-2-carbonyl]thiomorpholine-2,3-dione (CID 67452251) is 4-[3-(2-fluoro-4-iodoanilino)furo[3,2-c]pyridine-2-carbonyl]thiomorpholine-2,3-dione.
What is the SMILES notation for 4-[3-(2-fluoro-4-iodoanilino)furo[3,2-c]pyridine-2-carbonyl]thiomorpholine-2,3-dione?
The canonical SMILES for 4-[3-(2-fluoro-4-iodoanilino)furo[3,2-c]pyridine-2-carbonyl]thiomorpholine-2,3-dione is O=C1SCCN(C(=O)c2oc3ccncc3c2Nc2ccc(I)cc2F)C1=O.
What is the InChIKey of 4-[3-(2-fluoro-4-iodoanilino)furo[3,2-c]pyridine-2-carbonyl]thiomorpholine-2,3-dione?
The InChIKey is OPVMJXGFCBSNEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11FIN3O4S/c19-11-7-9(20)1-2-12(11)22-14-10-8-21-4-3-13(10)27-15(14)16(24)23-5-6-28-18(26)17(23)25/h1-4,7-8,22H,5-6H2.
What are the key properties of 4-[3-(2-fluoro-4-iodoanilino)furo[3,2-c]pyridine-2-carbonyl]thiomorpholine-2,3-dione?
4-[3-(2-fluoro-4-iodoanilino)furo[3,2-c]pyridine-2-carbonyl]thiomorpholine-2,3-dione has a molecular weight of 511.27 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-fluoro-4-iodoanilino)furo[3,2-c]pyridine-2-carbonyl]thiomorpholine-2,3-dione is sourced from PubChem (CID 67452251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).