2-[(2-bromo-6-fluoroanilino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one

C13H9BrFN3OS — CID 136697023

IUPAC2-[(2-bromo-6-fluoroanilino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]c(CNc2c(F)cccc2Br)nc2ccsc12
InChIInChI=1S/C13H9BrFN3OS/c14-7-2-1-3-8(15)11(7)16-6-10-17-9-4-5-20-12(9)13(19)18-10/h1-5,16H,6H2,(H,17,18,19)
InChIKeyHYDAOLMOKSSPHU-UHFFFAOYSA-N
MW354.20 g/mol
LogP3.50
Rot. Bonds3

About 2-[(2-bromo-6-fluoroanilino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one

2-[(2-bromo-6-fluoroanilino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 136697023) has the molecular formula C13H9BrFN3OS and a molecular weight of 354.20 g/mol. Its IUPAC name is 2-[(2-bromo-6-fluoroanilino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(2-bromo-6-fluoroanilino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one
PubChem CID136697023
Molecular FormulaC13H9BrFN3OS
Molecular Weight354.20 g/mol
Exact Mass352.96
IUPAC Name2-[(2-bromo-6-fluoroanilino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]c(CNc2c(F)cccc2Br)nc2ccsc12
InChIInChI=1S/C13H9BrFN3OS/c14-7-2-1-3-8(15)11(7)16-6-10-17-9-4-5-20-12(9)13(19)18-10/h1-5,16H,6H2,(H,17,18,19)
InChIKeyHYDAOLMOKSSPHU-UHFFFAOYSA-N
XLogP3.50
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.20
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-6-fluoroanilino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[(2-bromo-6-fluoroanilino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one (CID 136697023) is 2-[(2-bromo-6-fluoroanilino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(2-bromo-6-fluoroanilino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[(2-bromo-6-fluoroanilino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one is O=c1[nH]c(CNc2c(F)cccc2Br)nc2ccsc12.
What is the InChIKey of 2-[(2-bromo-6-fluoroanilino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The InChIKey is HYDAOLMOKSSPHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrFN3OS/c14-7-2-1-3-8(15)11(7)16-6-10-17-9-4-5-20-12(9)13(19)18-10/h1-5,16H,6H2,(H,17,18,19).
What are the key properties of 2-[(2-bromo-6-fluoroanilino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
2-[(2-bromo-6-fluoroanilino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one has a molecular weight of 354.20 g/mol, XLogP of 3.50, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-6-fluoroanilino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 136697023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).