2-[3-(4-oxo-2-pyridin-4-yl-5H-thieno[3,2-c]pyridin-7-yl)phenyl]acetonitrile

C20H13N3OS — CID 56677279

IUPAC2-[3-(4-oxo-2-pyridin-4-yl-5H-thieno[3,2-c]pyridin-7-yl)phenyl]acetonitrile
SMILESN#CCc1cccc(-c2c[nH]c(=O)c3cc(-c4ccncc4)sc23)c1
InChIInChI=1S/C20H13N3OS/c21-7-4-13-2-1-3-15(10-13)17-12-23-20(24)16-11-18(25-19(16)17)14-5-8-22-9-6-14/h1-3,5-6,8-12H,4H2,(H,23,24)
InChIKeyPIVLHBNDKATOGM-UHFFFAOYSA-N
MW343.41 g/mol
LogP4.38
Rot. Bonds3

About 2-[3-(4-oxo-2-pyridin-4-yl-5H-thieno[3,2-c]pyridin-7-yl)phenyl]acetonitrile

2-[3-(4-oxo-2-pyridin-4-yl-5H-thieno[3,2-c]pyridin-7-yl)phenyl]acetonitrile (PubChem CID 56677279) has the molecular formula C20H13N3OS and a molecular weight of 343.41 g/mol. Its IUPAC name is 2-[3-(4-oxo-2-pyridin-4-yl-5H-thieno[3,2-c]pyridin-7-yl)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[3-(4-oxo-2-pyridin-4-yl-5H-thieno[3,2-c]pyridin-7-yl)phenyl]acetonitrile
PubChem CID56677279
Molecular FormulaC20H13N3OS
Molecular Weight343.41 g/mol
Exact Mass343.08
IUPAC Name2-[3-(4-oxo-2-pyridin-4-yl-5H-thieno[3,2-c]pyridin-7-yl)phenyl]acetonitrile
SMILESN#CCc1cccc(-c2c[nH]c(=O)c3cc(-c4ccncc4)sc23)c1
InChIInChI=1S/C20H13N3OS/c21-7-4-13-2-1-3-15(10-13)17-12-23-20(24)16-11-18(25-19(16)17)14-5-8-22-9-6-14/h1-3,5-6,8-12H,4H2,(H,23,24)
InChIKeyPIVLHBNDKATOGM-UHFFFAOYSA-N
XLogP4.38
TPSA69.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-oxo-2-pyridin-4-yl-5H-thieno[3,2-c]pyridin-7-yl)phenyl]acetonitrile?
The IUPAC name of 2-[3-(4-oxo-2-pyridin-4-yl-5H-thieno[3,2-c]pyridin-7-yl)phenyl]acetonitrile (CID 56677279) is 2-[3-(4-oxo-2-pyridin-4-yl-5H-thieno[3,2-c]pyridin-7-yl)phenyl]acetonitrile.
What is the SMILES notation for 2-[3-(4-oxo-2-pyridin-4-yl-5H-thieno[3,2-c]pyridin-7-yl)phenyl]acetonitrile?
The canonical SMILES for 2-[3-(4-oxo-2-pyridin-4-yl-5H-thieno[3,2-c]pyridin-7-yl)phenyl]acetonitrile is N#CCc1cccc(-c2c[nH]c(=O)c3cc(-c4ccncc4)sc23)c1.
What is the InChIKey of 2-[3-(4-oxo-2-pyridin-4-yl-5H-thieno[3,2-c]pyridin-7-yl)phenyl]acetonitrile?
The InChIKey is PIVLHBNDKATOGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13N3OS/c21-7-4-13-2-1-3-15(10-13)17-12-23-20(24)16-11-18(25-19(16)17)14-5-8-22-9-6-14/h1-3,5-6,8-12H,4H2,(H,23,24).
What are the key properties of 2-[3-(4-oxo-2-pyridin-4-yl-5H-thieno[3,2-c]pyridin-7-yl)phenyl]acetonitrile?
2-[3-(4-oxo-2-pyridin-4-yl-5H-thieno[3,2-c]pyridin-7-yl)phenyl]acetonitrile has a molecular weight of 343.41 g/mol, XLogP of 4.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-oxo-2-pyridin-4-yl-5H-thieno[3,2-c]pyridin-7-yl)phenyl]acetonitrile is sourced from PubChem (CID 56677279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).