[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]-pyrrolidin-1-ylmethanone

C18H15FIN3OS — CID 24739702

IUPAC[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1c(Nc2ccc(I)cc2F)sc2ncccc12)N1CCCC1
InChIInChI=1S/C18H15FIN3OS/c19-13-10-11(20)5-6-14(13)22-17-15(18(24)23-8-1-2-9-23)12-4-3-7-21-16(12)25-17/h3-7,10,22H,1-2,8-9H2
InChIKeyDZKGNMPLWRZVJX-UHFFFAOYSA-N
MW467.31 g/mol
LogP5.02
Rot. Bonds3

About [2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]-pyrrolidin-1-ylmethanone

[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]-pyrrolidin-1-ylmethanone (PubChem CID 24739702) has the molecular formula C18H15FIN3OS and a molecular weight of 467.31 g/mol. Its IUPAC name is [2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]-pyrrolidin-1-ylmethanone
PubChem CID24739702
Molecular FormulaC18H15FIN3OS
Molecular Weight467.31 g/mol
Exact Mass467.00
IUPAC Name[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1c(Nc2ccc(I)cc2F)sc2ncccc12)N1CCCC1
InChIInChI=1S/C18H15FIN3OS/c19-13-10-11(20)5-6-14(13)22-17-15(18(24)23-8-1-2-9-23)12-4-3-7-21-16(12)25-17/h3-7,10,22H,1-2,8-9H2
InChIKeyDZKGNMPLWRZVJX-UHFFFAOYSA-N
XLogP5.02
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.31
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]-pyrrolidin-1-ylmethanone (CID 24739702) is [2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]-pyrrolidin-1-ylmethanone is O=C(c1c(Nc2ccc(I)cc2F)sc2ncccc12)N1CCCC1.
What is the InChIKey of [2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is DZKGNMPLWRZVJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FIN3OS/c19-13-10-11(20)5-6-14(13)22-17-15(18(24)23-8-1-2-9-23)12-4-3-7-21-16(12)25-17/h3-7,10,22H,1-2,8-9H2.
What are the key properties of [2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]-pyrrolidin-1-ylmethanone?
[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 467.31 g/mol, XLogP of 5.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 24739702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).