5-[(4-bromothiophen-2-yl)methylamino]-1-(2-methoxyethyl)pyridin-2-one

C13H15BrN2O2S — CID 43733538

IUPAC5-[(4-bromothiophen-2-yl)methylamino]-1-(2-methoxyethyl)pyridin-2-one
SMILESCOCCn1cc(NCc2cc(Br)cs2)ccc1=O
InChIInChI=1S/C13H15BrN2O2S/c1-18-5-4-16-8-11(2-3-13(16)17)15-7-12-6-10(14)9-19-12/h2-3,6,8-9,15H,4-5,7H2,1H3
InChIKeyIATQBSFVVQIECQ-UHFFFAOYSA-N
MW343.25 g/mol
LogP2.93
Rot. Bonds6

About 5-[(4-bromothiophen-2-yl)methylamino]-1-(2-methoxyethyl)pyridin-2-one

5-[(4-bromothiophen-2-yl)methylamino]-1-(2-methoxyethyl)pyridin-2-one (PubChem CID 43733538) has the molecular formula C13H15BrN2O2S and a molecular weight of 343.25 g/mol. Its IUPAC name is 5-[(4-bromothiophen-2-yl)methylamino]-1-(2-methoxyethyl)pyridin-2-one.

Molecular Properties

Compound Name5-[(4-bromothiophen-2-yl)methylamino]-1-(2-methoxyethyl)pyridin-2-one
PubChem CID43733538
Molecular FormulaC13H15BrN2O2S
Molecular Weight343.25 g/mol
Exact Mass342.00
IUPAC Name5-[(4-bromothiophen-2-yl)methylamino]-1-(2-methoxyethyl)pyridin-2-one
SMILESCOCCn1cc(NCc2cc(Br)cs2)ccc1=O
InChIInChI=1S/C13H15BrN2O2S/c1-18-5-4-16-8-11(2-3-13(16)17)15-7-12-6-10(14)9-19-12/h2-3,6,8-9,15H,4-5,7H2,1H3
InChIKeyIATQBSFVVQIECQ-UHFFFAOYSA-N
XLogP2.93
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.25
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromothiophen-2-yl)methylamino]-1-(2-methoxyethyl)pyridin-2-one?
The IUPAC name of 5-[(4-bromothiophen-2-yl)methylamino]-1-(2-methoxyethyl)pyridin-2-one (CID 43733538) is 5-[(4-bromothiophen-2-yl)methylamino]-1-(2-methoxyethyl)pyridin-2-one.
What is the SMILES notation for 5-[(4-bromothiophen-2-yl)methylamino]-1-(2-methoxyethyl)pyridin-2-one?
The canonical SMILES for 5-[(4-bromothiophen-2-yl)methylamino]-1-(2-methoxyethyl)pyridin-2-one is COCCn1cc(NCc2cc(Br)cs2)ccc1=O.
What is the InChIKey of 5-[(4-bromothiophen-2-yl)methylamino]-1-(2-methoxyethyl)pyridin-2-one?
The InChIKey is IATQBSFVVQIECQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O2S/c1-18-5-4-16-8-11(2-3-13(16)17)15-7-12-6-10(14)9-19-12/h2-3,6,8-9,15H,4-5,7H2,1H3.
What are the key properties of 5-[(4-bromothiophen-2-yl)methylamino]-1-(2-methoxyethyl)pyridin-2-one?
5-[(4-bromothiophen-2-yl)methylamino]-1-(2-methoxyethyl)pyridin-2-one has a molecular weight of 343.25 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromothiophen-2-yl)methylamino]-1-(2-methoxyethyl)pyridin-2-one is sourced from PubChem (CID 43733538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).