2-(benzylamino)-6-(3-methylbenzoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile

C23H21N3OS — CID 118735970

IUPAC2-(benzylamino)-6-(3-methylbenzoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile
SMILESCc1cccc(C(=O)N2CCc3c(sc(NCc4ccccc4)c3C#N)C2)c1
InChIInChI=1S/C23H21N3OS/c1-16-6-5-9-18(12-16)23(27)26-11-10-19-20(13-24)22(28-21(19)15-26)25-14-17-7-3-2-4-8-17/h2-9,12,25H,10-11,14-15H2,1H3
InChIKeyVSFGQRFAAFEAOX-UHFFFAOYSA-N
MW387.51 g/mol
LogP4.74
Rot. Bonds4

About 2-(benzylamino)-6-(3-methylbenzoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile

2-(benzylamino)-6-(3-methylbenzoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile (PubChem CID 118735970) has the molecular formula C23H21N3OS and a molecular weight of 387.51 g/mol. Its IUPAC name is 2-(benzylamino)-6-(3-methylbenzoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-(benzylamino)-6-(3-methylbenzoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile
PubChem CID118735970
Molecular FormulaC23H21N3OS
Molecular Weight387.51 g/mol
Exact Mass387.14
IUPAC Name2-(benzylamino)-6-(3-methylbenzoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile
SMILESCc1cccc(C(=O)N2CCc3c(sc(NCc4ccccc4)c3C#N)C2)c1
InChIInChI=1S/C23H21N3OS/c1-16-6-5-9-18(12-16)23(27)26-11-10-19-20(13-24)22(28-21(19)15-26)25-14-17-7-3-2-4-8-17/h2-9,12,25H,10-11,14-15H2,1H3
InChIKeyVSFGQRFAAFEAOX-UHFFFAOYSA-N
XLogP4.74
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.51
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(benzylamino)-6-(3-methylbenzoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile?
The IUPAC name of 2-(benzylamino)-6-(3-methylbenzoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile (CID 118735970) is 2-(benzylamino)-6-(3-methylbenzoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile.
What is the SMILES notation for 2-(benzylamino)-6-(3-methylbenzoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile?
The canonical SMILES for 2-(benzylamino)-6-(3-methylbenzoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile is Cc1cccc(C(=O)N2CCc3c(sc(NCc4ccccc4)c3C#N)C2)c1.
What is the InChIKey of 2-(benzylamino)-6-(3-methylbenzoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile?
The InChIKey is VSFGQRFAAFEAOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3OS/c1-16-6-5-9-18(12-16)23(27)26-11-10-19-20(13-24)22(28-21(19)15-26)25-14-17-7-3-2-4-8-17/h2-9,12,25H,10-11,14-15H2,1H3.
What are the key properties of 2-(benzylamino)-6-(3-methylbenzoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile?
2-(benzylamino)-6-(3-methylbenzoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile has a molecular weight of 387.51 g/mol, XLogP of 4.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylamino)-6-(3-methylbenzoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile is sourced from PubChem (CID 118735970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).