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

C19H18FIN4OS — CID 24739534

IUPAC[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2c(Nc3ccc(I)cc3F)sc3ncccc23)CC1
InChIInChI=1S/C19H18FIN4OS/c1-24-7-9-25(10-8-24)19(26)16-13-3-2-6-22-17(13)27-18(16)23-15-5-4-12(21)11-14(15)20/h2-6,11,23H,7-10H2,1H3
InChIKeyIMIYWSNOODMZHN-UHFFFAOYSA-N
MW496.35 g/mol
LogP4.17
Rot. Bonds3

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

[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 24739534) has the molecular formula C19H18FIN4OS and a molecular weight of 496.35 g/mol. Its IUPAC name is [2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]-(4-methylpiperazin-1-yl)methanone
PubChem CID24739534
Molecular FormulaC19H18FIN4OS
Molecular Weight496.35 g/mol
Exact Mass496.02
IUPAC Name[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2c(Nc3ccc(I)cc3F)sc3ncccc23)CC1
InChIInChI=1S/C19H18FIN4OS/c1-24-7-9-25(10-8-24)19(26)16-13-3-2-6-22-17(13)27-18(16)23-15-5-4-12(21)11-14(15)20/h2-6,11,23H,7-10H2,1H3
InChIKeyIMIYWSNOODMZHN-UHFFFAOYSA-N
XLogP4.17
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.35
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-(2-fluorophenyl)-6-(3-pyridinyl)-2-thieno[2,3-b]pyridinecarboxamide
CID 1962617
3-amino-N-(4-methylphenyl)-6-(pyridin-4-yl)thieno[2,3-b]pyridine-2-carboxamide
CID 1086314
9-dimethylamino-3-(p-fluorophenyl)-3H-5-thia-1,3,6-triazafluoren-4-one
CID 11667270
5-(4-Fluorophenyl)-13-(methylamino)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 16117168
13-(Ethylamino)-5-(4-methylphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 16118535
13-(Methylamino)-5-(4-methylphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 16118542
13-(Dimethylamino)-5-(4-fluorophenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 16118681
5-(4-Fluorophenyl)-13-(prop-2-enylamino)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 54585403
7-amino-3-methyl-N-[2-(4-piperazin-1-ylphenyl)ethyl]thieno[2,3-b]pyrazine-6-carboxamide
CID 139578266
7-amino-N-[2-(2,5-difluoro-4-piperazin-1-ylphenyl)ethyl]-3-methylthieno[2,3-b]pyrazine-6-carboxamide
CID 145958090
3-amino-N-benzyl-4-(dimethylamino)thieno[2,3-b]pyridine-2-carboxamide
CID 867425
WX 554 [Who-DD]
CID 68915728

Frequently Asked Questions

What is the IUPAC name of [2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]-(4-methylpiperazin-1-yl)methanone (CID 24739534) is [2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)c2c(Nc3ccc(I)cc3F)sc3ncccc23)CC1.
What is the InChIKey of [2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is IMIYWSNOODMZHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FIN4OS/c1-24-7-9-25(10-8-24)19(26)16-13-3-2-6-22-17(13)27-18(16)23-15-5-4-12(21)11-14(15)20/h2-6,11,23H,7-10H2,1H3.
What are the key properties of [2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]-(4-methylpiperazin-1-yl)methanone?
[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 496.35 g/mol, XLogP of 4.17, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 24739534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).