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

C25H26N4O4S — CID 70889412

IUPAC2-phenylmethoxyethyl 3-amino-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESNc1c(NC(=O)/C=C/c2cccnc2)sc2c1CCN(C(=O)OCCOCc1ccccc1)C2
InChIInChI=1S/C25H26N4O4S/c26-23-20-10-12-29(25(31)33-14-13-32-17-19-5-2-1-3-6-19)16-21(20)34-24(23)28-22(30)9-8-18-7-4-11-27-15-18/h1-9,11,15H,10,12-14,16-17,26H2,(H,28,30)/b9-8+
InChIKeyOFKMERZUEZPJNI-CMDGGOBGSA-N
MW478.57 g/mol
LogP4.09
Rot. Bonds8

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

2-phenylmethoxyethyl 3-amino-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 70889412) has the molecular formula C25H26N4O4S and a molecular weight of 478.57 g/mol. Its IUPAC name is 2-phenylmethoxyethyl 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 Name2-phenylmethoxyethyl 3-amino-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
PubChem CID70889412
Molecular FormulaC25H26N4O4S
Molecular Weight478.57 g/mol
Exact Mass478.17
IUPAC Name2-phenylmethoxyethyl 3-amino-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESNc1c(NC(=O)/C=C/c2cccnc2)sc2c1CCN(C(=O)OCCOCc1ccccc1)C2
InChIInChI=1S/C25H26N4O4S/c26-23-20-10-12-29(25(31)33-14-13-32-17-19-5-2-1-3-6-19)16-21(20)34-24(23)28-22(30)9-8-18-7-4-11-27-15-18/h1-9,11,15H,10,12-14,16-17,26H2,(H,28,30)/b9-8+
InChIKeyOFKMERZUEZPJNI-CMDGGOBGSA-N
XLogP4.09
TPSA106.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.57
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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
2-(3-methoxyphenyl)ethyl 3-cyano-2-(3-pyridin-3-ylprop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 68607688
(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
N-[3-cyano-6-[2-(2-methoxyethoxy)acetyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-pyridin-3-ylprop-2-enamide
CID 68611303
(E)-N-[3-cyano-6-(2-pyridin-3-ylacetyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-pyridin-3-ylprop-2-enamide
CID 59306441
[3-amino-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] azetidine-1-carboxylate
CID 71125731
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 59306418
4-[3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-4-oxobutanoic acid
CID 59306387
[3-amino-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] 2,5-dihydropyrrole-1-carboxylate
CID 71125724
ethyl 3-amino-2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 89070183
ethyl 3-amino-2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 89032908
2-piperidin-1-ylethyl 3-cyano-2-(3-phenylprop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 68609788

Frequently Asked Questions

What is the IUPAC name of 2-phenylmethoxyethyl 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-phenylmethoxyethyl 3-amino-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 70889412) is 2-phenylmethoxyethyl 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-phenylmethoxyethyl 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-phenylmethoxyethyl 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)OCCOCc1ccccc1)C2.
What is the InChIKey of 2-phenylmethoxyethyl 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 OFKMERZUEZPJNI-CMDGGOBGSA-N. The full InChI is InChI=1S/C25H26N4O4S/c26-23-20-10-12-29(25(31)33-14-13-32-17-19-5-2-1-3-6-19)16-21(20)34-24(23)28-22(30)9-8-18-7-4-11-27-15-18/h1-9,11,15H,10,12-14,16-17,26H2,(H,28,30)/b9-8+.
What are the key properties of 2-phenylmethoxyethyl 3-amino-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
2-phenylmethoxyethyl 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 478.57 g/mol, XLogP of 4.09, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylmethoxyethyl 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 70889412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).