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

C22H22N4O3S — CID 143148276

IUPAC(E)-3-(2,3-dihydrofuran-2-yl)-N-[3-methanimidoyl-6-(2-pyridin-3-ylacetyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]prop-2-enamide
SMILES[H]/N=C/c1c(NC(=O)/C=C/C2CC=CO2)sc2c1CCN(C(=O)Cc1cccnc1)C2
InChIInChI=1S/C22H22N4O3S/c23-12-18-17-7-9-26(21(28)11-15-3-1-8-24-13-15)14-19(17)30-22(18)25-20(27)6-5-16-4-2-10-29-16/h1-3,5-6,8,10,12-13,16,23H,4,7,9,11,14H2,(H,25,27)/b6-5+,23-12+
InChIKeyJBXHPETZMHQZIM-KHDBOQBGSA-N
MW422.51 g/mol
LogP3.07
Rot. Bonds6

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

(E)-3-(2,3-dihydrofuran-2-yl)-N-[3-methanimidoyl-6-(2-pyridin-3-ylacetyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]prop-2-enamide (PubChem CID 143148276) has the molecular formula C22H22N4O3S and a molecular weight of 422.51 g/mol. Its IUPAC name is (E)-3-(2,3-dihydrofuran-2-yl)-N-[3-methanimidoyl-6-(2-pyridin-3-ylacetyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2,3-dihydrofuran-2-yl)-N-[3-methanimidoyl-6-(2-pyridin-3-ylacetyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]prop-2-enamide
PubChem CID143148276
Molecular FormulaC22H22N4O3S
Molecular Weight422.51 g/mol
Exact Mass422.14
IUPAC Name(E)-3-(2,3-dihydrofuran-2-yl)-N-[3-methanimidoyl-6-(2-pyridin-3-ylacetyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]prop-2-enamide
SMILES[H]/N=C/c1c(NC(=O)/C=C/C2CC=CO2)sc2c1CCN(C(=O)Cc1cccnc1)C2
InChIInChI=1S/C22H22N4O3S/c23-12-18-17-7-9-26(21(28)11-15-3-1-8-24-13-15)14-19(17)30-22(18)25-20(27)6-5-16-4-2-10-29-16/h1-3,5-6,8,10,12-13,16,23H,4,7,9,11,14H2,(H,25,27)/b6-5+,23-12+
InChIKeyJBXHPETZMHQZIM-KHDBOQBGSA-N
XLogP3.07
TPSA95.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-(2,3-dihydrofuran-2-yl)-N-[3-methanimidoyl-6-(2-pyridin-3-ylacetyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]prop-2-enamide with MolForge

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Related Compounds

(E)-N-[3-methanimidoyl-6-[3-(1,3-thiazol-2-yl)propanoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-pyridin-3-ylprop-2-enamide
CID 154546209
(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
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
N-[6-(2-hydroxyacetyl)-3-methanimidoyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]benzamide
CID 143151808
N-[3-cyano-6-(2-pyridin-3-ylacetyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-phenylpropanamide
CID 11961260
(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
(E)-N-[3-cyano-6-(3-pyridin-3-ylpropanoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(furan-2-yl)prop-2-enamide
CID 59306479
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
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
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
N-[3-cyano-6-(2-pyridin-3-ylacetyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(2,5-dimethoxyphenyl)propanamide
CID 59389938
(3S)-N-[3-cyano-6-(2-pyridin-3-ylacetyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-phenylbutanamide
CID 11992196

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,3-dihydrofuran-2-yl)-N-[3-methanimidoyl-6-(2-pyridin-3-ylacetyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]prop-2-enamide?
The IUPAC name of (E)-3-(2,3-dihydrofuran-2-yl)-N-[3-methanimidoyl-6-(2-pyridin-3-ylacetyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]prop-2-enamide (CID 143148276) is (E)-3-(2,3-dihydrofuran-2-yl)-N-[3-methanimidoyl-6-(2-pyridin-3-ylacetyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2,3-dihydrofuran-2-yl)-N-[3-methanimidoyl-6-(2-pyridin-3-ylacetyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]prop-2-enamide?
The canonical SMILES for (E)-3-(2,3-dihydrofuran-2-yl)-N-[3-methanimidoyl-6-(2-pyridin-3-ylacetyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]prop-2-enamide is [H]/N=C/c1c(NC(=O)/C=C/C2CC=CO2)sc2c1CCN(C(=O)Cc1cccnc1)C2.
What is the InChIKey of (E)-3-(2,3-dihydrofuran-2-yl)-N-[3-methanimidoyl-6-(2-pyridin-3-ylacetyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]prop-2-enamide?
The InChIKey is JBXHPETZMHQZIM-KHDBOQBGSA-N. The full InChI is InChI=1S/C22H22N4O3S/c23-12-18-17-7-9-26(21(28)11-15-3-1-8-24-13-15)14-19(17)30-22(18)25-20(27)6-5-16-4-2-10-29-16/h1-3,5-6,8,10,12-13,16,23H,4,7,9,11,14H2,(H,25,27)/b6-5+,23-12+.
What are the key properties of (E)-3-(2,3-dihydrofuran-2-yl)-N-[3-methanimidoyl-6-(2-pyridin-3-ylacetyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]prop-2-enamide?
(E)-3-(2,3-dihydrofuran-2-yl)-N-[3-methanimidoyl-6-(2-pyridin-3-ylacetyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]prop-2-enamide has a molecular weight of 422.51 g/mol, XLogP of 3.07, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,3-dihydrofuran-2-yl)-N-[3-methanimidoyl-6-(2-pyridin-3-ylacetyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]prop-2-enamide is sourced from PubChem (CID 143148276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).