2-[(2,3-difluoroanilino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one

C13H9F2N3OS — CID 135981614

IUPAC2-[(2,3-difluoroanilino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]c(CNc2cccc(F)c2F)nc2ccsc12
InChIInChI=1S/C13H9F2N3OS/c14-7-2-1-3-8(11(7)15)16-6-10-17-9-4-5-20-12(9)13(19)18-10/h1-5,16H,6H2,(H,17,18,19)
InChIKeyMNKPHKHCPDMMIE-UHFFFAOYSA-N
MW293.30 g/mol
LogP2.87
Rot. Bonds3

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

2-[(2,3-difluoroanilino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 135981614) has the molecular formula C13H9F2N3OS and a molecular weight of 293.30 g/mol. Its IUPAC name is 2-[(2,3-difluoroanilino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(2,3-difluoroanilino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one
PubChem CID135981614
Molecular FormulaC13H9F2N3OS
Molecular Weight293.30 g/mol
Exact Mass293.04
IUPAC Name2-[(2,3-difluoroanilino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]c(CNc2cccc(F)c2F)nc2ccsc12
InChIInChI=1S/C13H9F2N3OS/c14-7-2-1-3-8(11(7)15)16-6-10-17-9-4-5-20-12(9)13(19)18-10/h1-5,16H,6H2,(H,17,18,19)
InChIKeyMNKPHKHCPDMMIE-UHFFFAOYSA-N
XLogP2.87
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.30
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2-bromo-6-fluoroanilino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 136697023
2-[[(1,3-dimethylpyrazol-4-yl)amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 136836633
2-[(2-chloro-5-methylanilino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 136734144
2-(ethylaminomethyl)-3H-thieno[3,2-d]pyrimidin-4-one
CID 135967980
2-[(thiophen-2-ylmethylamino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135460673
2-[(2-cyclopropylpropan-2-ylamino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 136870749
2-[[[1-(4-fluorophenyl)-3-hydroxy-2-methylpropan-2-yl]amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 146139706
2-[(3-bromo-5-methylanilino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 136692928
2-[[2-fluoro-6-(hydroxymethyl)phenoxy]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 136969257
2,3-difluoro-N-(1,3-thiazol-2-ylmethyl)aniline
CID 63657832
2-[[3-(hydroxymethyl)pentan-3-ylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135977190
2-[(2,3-dihydro-1H-inden-5-ylamino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135802912

Frequently Asked Questions

What is the IUPAC name of 2-[(2,3-difluoroanilino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[(2,3-difluoroanilino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one (CID 135981614) is 2-[(2,3-difluoroanilino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(2,3-difluoroanilino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[(2,3-difluoroanilino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one is O=c1[nH]c(CNc2cccc(F)c2F)nc2ccsc12.
What is the InChIKey of 2-[(2,3-difluoroanilino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The InChIKey is MNKPHKHCPDMMIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F2N3OS/c14-7-2-1-3-8(11(7)15)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-[(2,3-difluoroanilino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
2-[(2,3-difluoroanilino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one has a molecular weight of 293.30 g/mol, XLogP of 2.87, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,3-difluoroanilino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 135981614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).