2-(4-bromo-2-fluoroanilino)-N-(2,3-dihydroxypropyl)thieno[2,3-b]pyridine-3-carboxamide

C17H15BrFN3O3S — CID 24739535

IUPAC2-(4-bromo-2-fluoroanilino)-N-(2,3-dihydroxypropyl)thieno[2,3-b]pyridine-3-carboxamide
SMILESO=C(NCC(O)CO)c1c(Nc2ccc(Br)cc2F)sc2ncccc12
InChIInChI=1S/C17H15BrFN3O3S/c18-9-3-4-13(12(19)6-9)22-17-14(15(25)21-7-10(24)8-23)11-2-1-5-20-16(11)26-17/h1-6,10,22-24H,7-8H2,(H,21,25)
InChIKeyHYQBCAXDUZPPEV-UHFFFAOYSA-N
MW440.29 g/mol
LogP3.02
Rot. Bonds6

About 2-(4-bromo-2-fluoroanilino)-N-(2,3-dihydroxypropyl)thieno[2,3-b]pyridine-3-carboxamide

2-(4-bromo-2-fluoroanilino)-N-(2,3-dihydroxypropyl)thieno[2,3-b]pyridine-3-carboxamide (PubChem CID 24739535) has the molecular formula C17H15BrFN3O3S and a molecular weight of 440.29 g/mol. Its IUPAC name is 2-(4-bromo-2-fluoroanilino)-N-(2,3-dihydroxypropyl)thieno[2,3-b]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-(4-bromo-2-fluoroanilino)-N-(2,3-dihydroxypropyl)thieno[2,3-b]pyridine-3-carboxamide
PubChem CID24739535
Molecular FormulaC17H15BrFN3O3S
Molecular Weight440.29 g/mol
Exact Mass439.00
IUPAC Name2-(4-bromo-2-fluoroanilino)-N-(2,3-dihydroxypropyl)thieno[2,3-b]pyridine-3-carboxamide
SMILESO=C(NCC(O)CO)c1c(Nc2ccc(Br)cc2F)sc2ncccc12
InChIInChI=1S/C17H15BrFN3O3S/c18-9-3-4-13(12(19)6-9)22-17-14(15(25)21-7-10(24)8-23)11-2-1-5-20-16(11)26-17/h1-6,10,22-24H,7-8H2,(H,21,25)
InChIKeyHYQBCAXDUZPPEV-UHFFFAOYSA-N
XLogP3.02
TPSA94.48 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.29
LogP ≤ 53.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-fluoroanilino)-N-(2,3-dihydroxypropyl)thieno[2,3-b]pyridine-3-carboxamide?
The IUPAC name of 2-(4-bromo-2-fluoroanilino)-N-(2,3-dihydroxypropyl)thieno[2,3-b]pyridine-3-carboxamide (CID 24739535) is 2-(4-bromo-2-fluoroanilino)-N-(2,3-dihydroxypropyl)thieno[2,3-b]pyridine-3-carboxamide.
What is the SMILES notation for 2-(4-bromo-2-fluoroanilino)-N-(2,3-dihydroxypropyl)thieno[2,3-b]pyridine-3-carboxamide?
The canonical SMILES for 2-(4-bromo-2-fluoroanilino)-N-(2,3-dihydroxypropyl)thieno[2,3-b]pyridine-3-carboxamide is O=C(NCC(O)CO)c1c(Nc2ccc(Br)cc2F)sc2ncccc12.
What is the InChIKey of 2-(4-bromo-2-fluoroanilino)-N-(2,3-dihydroxypropyl)thieno[2,3-b]pyridine-3-carboxamide?
The InChIKey is HYQBCAXDUZPPEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrFN3O3S/c18-9-3-4-13(12(19)6-9)22-17-14(15(25)21-7-10(24)8-23)11-2-1-5-20-16(11)26-17/h1-6,10,22-24H,7-8H2,(H,21,25).
What are the key properties of 2-(4-bromo-2-fluoroanilino)-N-(2,3-dihydroxypropyl)thieno[2,3-b]pyridine-3-carboxamide?
2-(4-bromo-2-fluoroanilino)-N-(2,3-dihydroxypropyl)thieno[2,3-b]pyridine-3-carboxamide has a molecular weight of 440.29 g/mol, XLogP of 3.02, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-fluoroanilino)-N-(2,3-dihydroxypropyl)thieno[2,3-b]pyridine-3-carboxamide is sourced from PubChem (CID 24739535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).