2-morpholin-4-ylethyl 3-amino-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

About 2-morpholin-4-ylethyl 3-amino-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

2-morpholin-4-ylethyl 3-amino-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 70852140) has the molecular formula C22H27N5O4S and a molecular weight of 457.56 g/mol. Its IUPAC name is 2-morpholin-4-ylethyl 3-amino-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

Compound Name	2-morpholin-4-ylethyl 3-amino-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
PubChem CID	70852140
Molecular Formula	C22H27N5O4S
Molecular Weight	457.56 g/mol
Exact Mass	457.18
IUPAC Name	2-morpholin-4-ylethyl 3-amino-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILES	Nc1c(NC(=O)/C=C/c2cccnc2)sc2c1CCN(C(=O)OCCN1CCOCC1)C2
InChI	InChI=1S/C22H27N5O4S/c23-20-17-5-7-27(22(29)31-13-10-26-8-11-30-12-9-26)15-18(17)32-21(20)25-19(28)4-3-16-2-1-6-24-14-16/h1-4,6,14H,5,7-13,15,23H2,(H,25,28)/b4-3+
InChIKey	MNFOZHQCUYRLAB-ONEGZZNKSA-N
XLogP	2.20
TPSA	110.02 Å²
H-Bond Donors	2
H-Bond Acceptors	8
Rotatable Bonds	6
Heavy Atoms	32
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.56
LogP ≤ 5	2.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-morpholin-4-ylethyl 3-amino-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

The IUPAC name of 2-morpholin-4-ylethyl 3-amino-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 70852140) is 2-morpholin-4-ylethyl 3-amino-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

What is the SMILES notation for 2-morpholin-4-ylethyl 3-amino-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

The canonical SMILES for 2-morpholin-4-ylethyl 3-amino-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is Nc1c(NC(=O)/C=C/c2cccnc2)sc2c1CCN(C(=O)OCCN1CCOCC1)C2.

What is the InChIKey of 2-morpholin-4-ylethyl 3-amino-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

The InChIKey is MNFOZHQCUYRLAB-ONEGZZNKSA-N. The full InChI is InChI=1S/C22H27N5O4S/c23-20-17-5-7-27(22(29)31-13-10-26-8-11-30-12-9-26)15-18(17)32-21(20)25-19(28)4-3-16-2-1-6-24-14-16/h1-4,6,14H,5,7-13,15,23H2,(H,25,28)/b4-3+.

What are the key properties of 2-morpholin-4-ylethyl 3-amino-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

2-morpholin-4-ylethyl 3-amino-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 457.56 g/mol, XLogP of 2.20, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-morpholin-4-ylethyl 3-amino-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 70852140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).