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

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

(E)-N-[3-amino-6-(3-pyridin-3-ylpropanoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(2-methoxyphenyl)prop-2-enamide (PubChem CID 89032902) has the molecular formula C25H26N4O3S and a molecular weight of 462.58 g/mol. Its IUPAC name is (E)-N-[3-amino-6-(3-pyridin-3-ylpropanoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(2-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name	(E)-N-[3-amino-6-(3-pyridin-3-ylpropanoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(2-methoxyphenyl)prop-2-enamide
PubChem CID	89032902
Molecular Formula	C25H26N4O3S
Molecular Weight	462.58 g/mol
Exact Mass	462.17
IUPAC Name	(E)-N-[3-amino-6-(3-pyridin-3-ylpropanoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(2-methoxyphenyl)prop-2-enamide
SMILES	COc1ccccc1/C=C/C(=O)Nc1sc2c(c1N)CCN(C(=O)CCc1cccnc1)C2
InChI	InChI=1S/C25H26N4O3S/c1-32-20-7-3-2-6-18(20)9-10-22(30)28-25-24(26)19-12-14-29(16-21(19)33-25)23(31)11-8-17-5-4-13-27-15-17/h2-7,9-10,13,15H,8,11-12,14,16,26H2,1H3,(H,28,30)/b10-9+
InChIKey	VBHSGXNTWSRJPD-MDZDMXLPSA-N
XLogP	3.90
TPSA	97.55 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	7
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.58
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	2
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 (E)-N-[3-amino-6-(3-pyridin-3-ylpropanoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(2-methoxyphenyl)prop-2-enamide?

The IUPAC name of (E)-N-[3-amino-6-(3-pyridin-3-ylpropanoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(2-methoxyphenyl)prop-2-enamide (CID 89032902) is (E)-N-[3-amino-6-(3-pyridin-3-ylpropanoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(2-methoxyphenyl)prop-2-enamide.

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

The canonical SMILES for (E)-N-[3-amino-6-(3-pyridin-3-ylpropanoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(2-methoxyphenyl)prop-2-enamide is COc1ccccc1/C=C/C(=O)Nc1sc2c(c1N)CCN(C(=O)CCc1cccnc1)C2.

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

The InChIKey is VBHSGXNTWSRJPD-MDZDMXLPSA-N. The full InChI is InChI=1S/C25H26N4O3S/c1-32-20-7-3-2-6-18(20)9-10-22(30)28-25-24(26)19-12-14-29(16-21(19)33-25)23(31)11-8-17-5-4-13-27-15-17/h2-7,9-10,13,15H,8,11-12,14,16,26H2,1H3,(H,28,30)/b10-9+.

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

(E)-N-[3-amino-6-(3-pyridin-3-ylpropanoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(2-methoxyphenyl)prop-2-enamide has a molecular weight of 462.58 g/mol, XLogP of 3.90, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[3-amino-6-(3-pyridin-3-ylpropanoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(2-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 89032902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).