2-[(4-cyanophenyl)methylamino]-6-(4-methoxybenzoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile

C24H20N4O2S — CID 118735984

IUPAC2-[(4-cyanophenyl)methylamino]-6-(4-methoxybenzoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile
SMILESCOc1ccc(C(=O)N2CCc3c(sc(NCc4ccc(C#N)cc4)c3C#N)C2)cc1
InChIInChI=1S/C24H20N4O2S/c1-30-19-8-6-18(7-9-19)24(29)28-11-10-20-21(13-26)23(31-22(20)15-28)27-14-17-4-2-16(12-25)3-5-17/h2-9,27H,10-11,14-15H2,1H3
InChIKeyUWTWYWUGUSRIRO-UHFFFAOYSA-N
MW428.52 g/mol
LogP4.31
Rot. Bonds5

About 2-[(4-cyanophenyl)methylamino]-6-(4-methoxybenzoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile

2-[(4-cyanophenyl)methylamino]-6-(4-methoxybenzoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile (PubChem CID 118735984) has the molecular formula C24H20N4O2S and a molecular weight of 428.52 g/mol. Its IUPAC name is 2-[(4-cyanophenyl)methylamino]-6-(4-methoxybenzoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[(4-cyanophenyl)methylamino]-6-(4-methoxybenzoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile
PubChem CID118735984
Molecular FormulaC24H20N4O2S
Molecular Weight428.52 g/mol
Exact Mass428.13
IUPAC Name2-[(4-cyanophenyl)methylamino]-6-(4-methoxybenzoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile
SMILESCOc1ccc(C(=O)N2CCc3c(sc(NCc4ccc(C#N)cc4)c3C#N)C2)cc1
InChIInChI=1S/C24H20N4O2S/c1-30-19-8-6-18(7-9-19)24(29)28-11-10-20-21(13-26)23(31-22(20)15-28)27-14-17-4-2-16(12-25)3-5-17/h2-9,27H,10-11,14-15H2,1H3
InChIKeyUWTWYWUGUSRIRO-UHFFFAOYSA-N
XLogP4.31
TPSA89.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.52
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyanophenyl)methylamino]-6-(4-methoxybenzoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile?
The IUPAC name of 2-[(4-cyanophenyl)methylamino]-6-(4-methoxybenzoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile (CID 118735984) is 2-[(4-cyanophenyl)methylamino]-6-(4-methoxybenzoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile.
What is the SMILES notation for 2-[(4-cyanophenyl)methylamino]-6-(4-methoxybenzoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile?
The canonical SMILES for 2-[(4-cyanophenyl)methylamino]-6-(4-methoxybenzoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile is COc1ccc(C(=O)N2CCc3c(sc(NCc4ccc(C#N)cc4)c3C#N)C2)cc1.
What is the InChIKey of 2-[(4-cyanophenyl)methylamino]-6-(4-methoxybenzoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile?
The InChIKey is UWTWYWUGUSRIRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O2S/c1-30-19-8-6-18(7-9-19)24(29)28-11-10-20-21(13-26)23(31-22(20)15-28)27-14-17-4-2-16(12-25)3-5-17/h2-9,27H,10-11,14-15H2,1H3.
What are the key properties of 2-[(4-cyanophenyl)methylamino]-6-(4-methoxybenzoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile?
2-[(4-cyanophenyl)methylamino]-6-(4-methoxybenzoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile has a molecular weight of 428.52 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyanophenyl)methylamino]-6-(4-methoxybenzoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile is sourced from PubChem (CID 118735984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).