4-[3-cyano-2-[[(E)-3-phenylprop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-N,N-dimethyl-4-oxobutanamide

About 4-[3-cyano-2-[[(E)-3-phenylprop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-N,N-dimethyl-4-oxobutanamide

4-[3-cyano-2-[[(E)-3-phenylprop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-N,N-dimethyl-4-oxobutanamide (PubChem CID 59306299) has the molecular formula C23H24N4O3S and a molecular weight of 436.54 g/mol. Its IUPAC name is 4-[3-cyano-2-[[(E)-3-phenylprop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-N,N-dimethyl-4-oxobutanamide.

Molecular Properties

Compound Name	4-[3-cyano-2-[[(E)-3-phenylprop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-N,N-dimethyl-4-oxobutanamide
PubChem CID	59306299
Molecular Formula	C23H24N4O3S
Molecular Weight	436.54 g/mol
Exact Mass	436.16
IUPAC Name	4-[3-cyano-2-[[(E)-3-phenylprop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-N,N-dimethyl-4-oxobutanamide
SMILES	CN(C)C(=O)CCC(=O)N1CCc2c(sc(NC(=O)/C=C/c3ccccc3)c2C#N)C1
InChI	InChI=1S/C23H24N4O3S/c1-26(2)21(29)10-11-22(30)27-13-12-17-18(14-24)23(31-19(17)15-27)25-20(28)9-8-16-6-4-3-5-7-16/h3-9H,10-13,15H2,1-2H3,(H,25,28)/b9-8+
InChIKey	GGKYXTWBBSEMHG-CMDGGOBGSA-N
XLogP	3.02
TPSA	93.51 Å²
H-Bond Donors	1
H-Bond Acceptors	5
Rotatable Bonds	6
Heavy Atoms	31
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.54
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-[3-cyano-2-[[(E)-3-phenylprop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-N,N-dimethyl-4-oxobutanamide?

The IUPAC name of 4-[3-cyano-2-[[(E)-3-phenylprop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-N,N-dimethyl-4-oxobutanamide (CID 59306299) is 4-[3-cyano-2-[[(E)-3-phenylprop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-N,N-dimethyl-4-oxobutanamide.

What is the SMILES notation for 4-[3-cyano-2-[[(E)-3-phenylprop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-N,N-dimethyl-4-oxobutanamide?

The canonical SMILES for 4-[3-cyano-2-[[(E)-3-phenylprop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-N,N-dimethyl-4-oxobutanamide is CN(C)C(=O)CCC(=O)N1CCc2c(sc(NC(=O)/C=C/c3ccccc3)c2C#N)C1.

What is the InChIKey of 4-[3-cyano-2-[[(E)-3-phenylprop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-N,N-dimethyl-4-oxobutanamide?

The InChIKey is GGKYXTWBBSEMHG-CMDGGOBGSA-N. The full InChI is InChI=1S/C23H24N4O3S/c1-26(2)21(29)10-11-22(30)27-13-12-17-18(14-24)23(31-19(17)15-27)25-20(28)9-8-16-6-4-3-5-7-16/h3-9H,10-13,15H2,1-2H3,(H,25,28)/b9-8+.

What are the key properties of 4-[3-cyano-2-[[(E)-3-phenylprop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-N,N-dimethyl-4-oxobutanamide?

4-[3-cyano-2-[[(E)-3-phenylprop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-N,N-dimethyl-4-oxobutanamide has a molecular weight of 436.54 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-cyano-2-[[(E)-3-phenylprop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-N,N-dimethyl-4-oxobutanamide is sourced from PubChem (CID 59306299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).