3-bromo-2-(3-hydroxyazetidine-1-carbonyl)-7-phenylthieno[2,3-b]pyridin-6-one

C17H13BrN2O3S — CID 66970636

IUPAC3-bromo-2-(3-hydroxyazetidine-1-carbonyl)-7-phenylthieno[2,3-b]pyridin-6-one
SMILESO=C(c1sc2c(ccc(=O)n2-c2ccccc2)c1Br)N1CC(O)C1
InChIInChI=1S/C17H13BrN2O3S/c18-14-12-6-7-13(22)20(10-4-2-1-3-5-10)17(12)24-15(14)16(23)19-8-11(21)9-19/h1-7,11,21H,8-9H2
InChIKeyIMUULJNNHTVXMF-UHFFFAOYSA-N
MW405.27 g/mol
LogP2.63
Rot. Bonds2

About 3-bromo-2-(3-hydroxyazetidine-1-carbonyl)-7-phenylthieno[2,3-b]pyridin-6-one

3-bromo-2-(3-hydroxyazetidine-1-carbonyl)-7-phenylthieno[2,3-b]pyridin-6-one (PubChem CID 66970636) has the molecular formula C17H13BrN2O3S and a molecular weight of 405.27 g/mol. Its IUPAC name is 3-bromo-2-(3-hydroxyazetidine-1-carbonyl)-7-phenylthieno[2,3-b]pyridin-6-one.

Molecular Properties

Compound Name3-bromo-2-(3-hydroxyazetidine-1-carbonyl)-7-phenylthieno[2,3-b]pyridin-6-one
PubChem CID66970636
Molecular FormulaC17H13BrN2O3S
Molecular Weight405.27 g/mol
Exact Mass403.98
IUPAC Name3-bromo-2-(3-hydroxyazetidine-1-carbonyl)-7-phenylthieno[2,3-b]pyridin-6-one
SMILESO=C(c1sc2c(ccc(=O)n2-c2ccccc2)c1Br)N1CC(O)C1
InChIInChI=1S/C17H13BrN2O3S/c18-14-12-6-7-13(22)20(10-4-2-1-3-5-10)17(12)24-15(14)16(23)19-8-11(21)9-19/h1-7,11,21H,8-9H2
InChIKeyIMUULJNNHTVXMF-UHFFFAOYSA-N
XLogP2.63
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.27
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-(3-hydroxyazetidine-1-carbonyl)-7-phenylthieno[2,3-b]pyridin-6-one?
The IUPAC name of 3-bromo-2-(3-hydroxyazetidine-1-carbonyl)-7-phenylthieno[2,3-b]pyridin-6-one (CID 66970636) is 3-bromo-2-(3-hydroxyazetidine-1-carbonyl)-7-phenylthieno[2,3-b]pyridin-6-one.
What is the SMILES notation for 3-bromo-2-(3-hydroxyazetidine-1-carbonyl)-7-phenylthieno[2,3-b]pyridin-6-one?
The canonical SMILES for 3-bromo-2-(3-hydroxyazetidine-1-carbonyl)-7-phenylthieno[2,3-b]pyridin-6-one is O=C(c1sc2c(ccc(=O)n2-c2ccccc2)c1Br)N1CC(O)C1.
What is the InChIKey of 3-bromo-2-(3-hydroxyazetidine-1-carbonyl)-7-phenylthieno[2,3-b]pyridin-6-one?
The InChIKey is IMUULJNNHTVXMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrN2O3S/c18-14-12-6-7-13(22)20(10-4-2-1-3-5-10)17(12)24-15(14)16(23)19-8-11(21)9-19/h1-7,11,21H,8-9H2.
What are the key properties of 3-bromo-2-(3-hydroxyazetidine-1-carbonyl)-7-phenylthieno[2,3-b]pyridin-6-one?
3-bromo-2-(3-hydroxyazetidine-1-carbonyl)-7-phenylthieno[2,3-b]pyridin-6-one has a molecular weight of 405.27 g/mol, XLogP of 2.63, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-(3-hydroxyazetidine-1-carbonyl)-7-phenylthieno[2,3-b]pyridin-6-one is sourced from PubChem (CID 66970636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).