7-[(2,6-difluorophenyl)methyl]-3-(methylamino)-2-phenylthieno[2,3-b]pyridin-4-one

C21H16F2N2OS — CID 54398872

IUPAC7-[(2,6-difluorophenyl)methyl]-3-(methylamino)-2-phenylthieno[2,3-b]pyridin-4-one
SMILESCNc1c(-c2ccccc2)sc2c1c(=O)ccn2Cc1c(F)cccc1F
InChIInChI=1S/C21H16F2N2OS/c1-24-19-18-17(26)10-11-25(12-14-15(22)8-5-9-16(14)23)21(18)27-20(19)13-6-3-2-4-7-13/h2-11,24H,12H2,1H3
InChIKeyVLZHZKVAIJIFSD-UHFFFAOYSA-N
MW382.44 g/mol
LogP5.10
Rot. Bonds4

About 7-[(2,6-difluorophenyl)methyl]-3-(methylamino)-2-phenylthieno[2,3-b]pyridin-4-one

7-[(2,6-difluorophenyl)methyl]-3-(methylamino)-2-phenylthieno[2,3-b]pyridin-4-one (PubChem CID 54398872) has the molecular formula C21H16F2N2OS and a molecular weight of 382.44 g/mol. Its IUPAC name is 7-[(2,6-difluorophenyl)methyl]-3-(methylamino)-2-phenylthieno[2,3-b]pyridin-4-one.

Molecular Properties

Compound Name7-[(2,6-difluorophenyl)methyl]-3-(methylamino)-2-phenylthieno[2,3-b]pyridin-4-one
PubChem CID54398872
Molecular FormulaC21H16F2N2OS
Molecular Weight382.44 g/mol
Exact Mass382.10
IUPAC Name7-[(2,6-difluorophenyl)methyl]-3-(methylamino)-2-phenylthieno[2,3-b]pyridin-4-one
SMILESCNc1c(-c2ccccc2)sc2c1c(=O)ccn2Cc1c(F)cccc1F
InChIInChI=1S/C21H16F2N2OS/c1-24-19-18-17(26)10-11-25(12-14-15(22)8-5-9-16(14)23)21(18)27-20(19)13-6-3-2-4-7-13/h2-11,24H,12H2,1H3
InChIKeyVLZHZKVAIJIFSD-UHFFFAOYSA-N
XLogP5.10
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.44
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-[(2,6-difluorophenyl)methyl]-3-(methylamino)-2-phenylthieno[2,3-b]pyridin-4-one?
The IUPAC name of 7-[(2,6-difluorophenyl)methyl]-3-(methylamino)-2-phenylthieno[2,3-b]pyridin-4-one (CID 54398872) is 7-[(2,6-difluorophenyl)methyl]-3-(methylamino)-2-phenylthieno[2,3-b]pyridin-4-one.
What is the SMILES notation for 7-[(2,6-difluorophenyl)methyl]-3-(methylamino)-2-phenylthieno[2,3-b]pyridin-4-one?
The canonical SMILES for 7-[(2,6-difluorophenyl)methyl]-3-(methylamino)-2-phenylthieno[2,3-b]pyridin-4-one is CNc1c(-c2ccccc2)sc2c1c(=O)ccn2Cc1c(F)cccc1F.
What is the InChIKey of 7-[(2,6-difluorophenyl)methyl]-3-(methylamino)-2-phenylthieno[2,3-b]pyridin-4-one?
The InChIKey is VLZHZKVAIJIFSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F2N2OS/c1-24-19-18-17(26)10-11-25(12-14-15(22)8-5-9-16(14)23)21(18)27-20(19)13-6-3-2-4-7-13/h2-11,24H,12H2,1H3.
What are the key properties of 7-[(2,6-difluorophenyl)methyl]-3-(methylamino)-2-phenylthieno[2,3-b]pyridin-4-one?
7-[(2,6-difluorophenyl)methyl]-3-(methylamino)-2-phenylthieno[2,3-b]pyridin-4-one has a molecular weight of 382.44 g/mol, XLogP of 5.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2,6-difluorophenyl)methyl]-3-(methylamino)-2-phenylthieno[2,3-b]pyridin-4-one is sourced from PubChem (CID 54398872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).