N-[3-cyano-6-(2-pyridin-3-ylacetyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(2-methoxyphenyl)prop-2-enamide

About N-[3-cyano-6-(2-pyridin-3-ylacetyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(2-methoxyphenyl)prop-2-enamide

N-[3-cyano-6-(2-pyridin-3-ylacetyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(2-methoxyphenyl)prop-2-enamide (PubChem CID 68609631) has the molecular formula C25H22N4O3S and a molecular weight of 458.54 g/mol. Its IUPAC name is N-[3-cyano-6-(2-pyridin-3-ylacetyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(2-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name	N-[3-cyano-6-(2-pyridin-3-ylacetyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(2-methoxyphenyl)prop-2-enamide
PubChem CID	68609631
Molecular Formula	C25H22N4O3S
Molecular Weight	458.54 g/mol
Exact Mass	458.14
IUPAC Name	N-[3-cyano-6-(2-pyridin-3-ylacetyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(2-methoxyphenyl)prop-2-enamide
SMILES	COc1ccccc1C=CC(=O)Nc1sc2c(c1C#N)CCN(C(=O)Cc1cccnc1)C2
InChI	InChI=1S/C25H22N4O3S/c1-32-21-7-3-2-6-18(21)8-9-23(30)28-25-20(14-26)19-10-12-29(16-22(19)33-25)24(31)13-17-5-4-11-27-15-17/h2-9,11,15H,10,12-13,16H2,1H3,(H,28,30)
InChIKey	BMBWNKFUQMLHBF-UHFFFAOYSA-N
XLogP	3.80
TPSA	95.32 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	6
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.54
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-6-(2-pyridin-3-ylacetyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(2-methoxyphenyl)prop-2-enamide?

The IUPAC name of N-[3-cyano-6-(2-pyridin-3-ylacetyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(2-methoxyphenyl)prop-2-enamide (CID 68609631) is N-[3-cyano-6-(2-pyridin-3-ylacetyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(2-methoxyphenyl)prop-2-enamide.

What is the SMILES notation for N-[3-cyano-6-(2-pyridin-3-ylacetyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(2-methoxyphenyl)prop-2-enamide?

The canonical SMILES for N-[3-cyano-6-(2-pyridin-3-ylacetyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(2-methoxyphenyl)prop-2-enamide is COc1ccccc1C=CC(=O)Nc1sc2c(c1C#N)CCN(C(=O)Cc1cccnc1)C2.

What is the InChIKey of N-[3-cyano-6-(2-pyridin-3-ylacetyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(2-methoxyphenyl)prop-2-enamide?

The InChIKey is BMBWNKFUQMLHBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O3S/c1-32-21-7-3-2-6-18(21)8-9-23(30)28-25-20(14-26)19-10-12-29(16-22(19)33-25)24(31)13-17-5-4-11-27-15-17/h2-9,11,15H,10,12-13,16H2,1H3,(H,28,30).

What are the key properties of N-[3-cyano-6-(2-pyridin-3-ylacetyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(2-methoxyphenyl)prop-2-enamide?

N-[3-cyano-6-(2-pyridin-3-ylacetyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(2-methoxyphenyl)prop-2-enamide has a molecular weight of 458.54 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-cyano-6-(2-pyridin-3-ylacetyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(2-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 68609631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).