N-(2,3-dihydroxypropyl)-2-(2-fluoro-4-iodoanilino)-7-oxidothieno[2,3-b]pyridin-7-ium-3-carboxamide

C17H15FIN3O4S — CID 24739538

IUPACN-(2,3-dihydroxypropyl)-2-(2-fluoro-4-iodoanilino)-7-oxidothieno[2,3-b]pyridin-7-ium-3-carboxamide
SMILESO=C(NCC(O)CO)c1c(Nc2ccc(I)cc2F)sc2c1ccc[n+]2[O-]
InChIInChI=1S/C17H15FIN3O4S/c18-12-6-9(19)3-4-13(12)21-16-14(15(25)20-7-10(24)8-23)11-2-1-5-22(26)17(11)27-16/h1-6,10,21,23-24H,7-8H2,(H,20,25)
InChIKeyDSFARCMBHVALBC-UHFFFAOYSA-N
MW503.29 g/mol
LogP2.11
Rot. Bonds6

About N-(2,3-dihydroxypropyl)-2-(2-fluoro-4-iodoanilino)-7-oxidothieno[2,3-b]pyridin-7-ium-3-carboxamide

N-(2,3-dihydroxypropyl)-2-(2-fluoro-4-iodoanilino)-7-oxidothieno[2,3-b]pyridin-7-ium-3-carboxamide (PubChem CID 24739538) has the molecular formula C17H15FIN3O4S and a molecular weight of 503.29 g/mol. Its IUPAC name is N-(2,3-dihydroxypropyl)-2-(2-fluoro-4-iodoanilino)-7-oxidothieno[2,3-b]pyridin-7-ium-3-carboxamide.

Molecular Properties

Compound NameN-(2,3-dihydroxypropyl)-2-(2-fluoro-4-iodoanilino)-7-oxidothieno[2,3-b]pyridin-7-ium-3-carboxamide
PubChem CID24739538
Molecular FormulaC17H15FIN3O4S
Molecular Weight503.29 g/mol
Exact Mass502.98
IUPAC NameN-(2,3-dihydroxypropyl)-2-(2-fluoro-4-iodoanilino)-7-oxidothieno[2,3-b]pyridin-7-ium-3-carboxamide
SMILESO=C(NCC(O)CO)c1c(Nc2ccc(I)cc2F)sc2c1ccc[n+]2[O-]
InChIInChI=1S/C17H15FIN3O4S/c18-12-6-9(19)3-4-13(12)21-16-14(15(25)20-7-10(24)8-23)11-2-1-5-22(26)17(11)27-16/h1-6,10,21,23-24H,7-8H2,(H,20,25)
InChIKeyDSFARCMBHVALBC-UHFFFAOYSA-N
XLogP2.11
TPSA108.53 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.29
LogP ≤ 52.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze N-(2,3-dihydroxypropyl)-2-(2-fluoro-4-iodoanilino)-7-oxidothieno[2,3-b]pyridin-7-ium-3-carboxamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydroxypropyl)-2-(2-fluoro-4-iodoanilino)-7-oxidothieno[2,3-b]pyridin-7-ium-3-carboxamide?
The IUPAC name of N-(2,3-dihydroxypropyl)-2-(2-fluoro-4-iodoanilino)-7-oxidothieno[2,3-b]pyridin-7-ium-3-carboxamide (CID 24739538) is N-(2,3-dihydroxypropyl)-2-(2-fluoro-4-iodoanilino)-7-oxidothieno[2,3-b]pyridin-7-ium-3-carboxamide.
What is the SMILES notation for N-(2,3-dihydroxypropyl)-2-(2-fluoro-4-iodoanilino)-7-oxidothieno[2,3-b]pyridin-7-ium-3-carboxamide?
The canonical SMILES for N-(2,3-dihydroxypropyl)-2-(2-fluoro-4-iodoanilino)-7-oxidothieno[2,3-b]pyridin-7-ium-3-carboxamide is O=C(NCC(O)CO)c1c(Nc2ccc(I)cc2F)sc2c1ccc[n+]2[O-].
What is the InChIKey of N-(2,3-dihydroxypropyl)-2-(2-fluoro-4-iodoanilino)-7-oxidothieno[2,3-b]pyridin-7-ium-3-carboxamide?
The InChIKey is DSFARCMBHVALBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FIN3O4S/c18-12-6-9(19)3-4-13(12)21-16-14(15(25)20-7-10(24)8-23)11-2-1-5-22(26)17(11)27-16/h1-6,10,21,23-24H,7-8H2,(H,20,25).
What are the key properties of N-(2,3-dihydroxypropyl)-2-(2-fluoro-4-iodoanilino)-7-oxidothieno[2,3-b]pyridin-7-ium-3-carboxamide?
N-(2,3-dihydroxypropyl)-2-(2-fluoro-4-iodoanilino)-7-oxidothieno[2,3-b]pyridin-7-ium-3-carboxamide has a molecular weight of 503.29 g/mol, XLogP of 2.11, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydroxypropyl)-2-(2-fluoro-4-iodoanilino)-7-oxidothieno[2,3-b]pyridin-7-ium-3-carboxamide is sourced from PubChem (CID 24739538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).