(E)-N-(6-butanoyl-3-cyano-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridin-2-yl)-3-(2-ethoxyphenyl)prop-2-enamide

C23H27N3O3S — CID 89032904

IUPAC(E)-N-(6-butanoyl-3-cyano-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridin-2-yl)-3-(2-ethoxyphenyl)prop-2-enamide
SMILESCCCC(=O)N1CCC2=C(C1)SC(NC(=O)/C=C/c1ccccc1OCC)C2C#N
InChIInChI=1S/C23H27N3O3S/c1-3-7-22(28)26-13-12-17-18(14-24)23(30-20(17)15-26)25-21(27)11-10-16-8-5-6-9-19(16)29-4-2/h5-6,8-11,18,23H,3-4,7,12-13,15H2,1-2H3,(H,25,27)/b11-10+
InChIKeyHEGQPPBVWGKMIK-ZHACJKMWSA-N
MW425.55 g/mol
LogP3.71
Rot. Bonds7

About (E)-N-(6-butanoyl-3-cyano-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridin-2-yl)-3-(2-ethoxyphenyl)prop-2-enamide

(E)-N-(6-butanoyl-3-cyano-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridin-2-yl)-3-(2-ethoxyphenyl)prop-2-enamide (PubChem CID 89032904) has the molecular formula C23H27N3O3S and a molecular weight of 425.55 g/mol. Its IUPAC name is (E)-N-(6-butanoyl-3-cyano-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridin-2-yl)-3-(2-ethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(6-butanoyl-3-cyano-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridin-2-yl)-3-(2-ethoxyphenyl)prop-2-enamide
PubChem CID89032904
Molecular FormulaC23H27N3O3S
Molecular Weight425.55 g/mol
Exact Mass425.18
IUPAC Name(E)-N-(6-butanoyl-3-cyano-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridin-2-yl)-3-(2-ethoxyphenyl)prop-2-enamide
SMILESCCCC(=O)N1CCC2=C(C1)SC(NC(=O)/C=C/c1ccccc1OCC)C2C#N
InChIInChI=1S/C23H27N3O3S/c1-3-7-22(28)26-13-12-17-18(14-24)23(30-20(17)15-26)25-21(27)11-10-16-8-5-6-9-19(16)29-4-2/h5-6,8-11,18,23H,3-4,7,12-13,15H2,1-2H3,(H,25,27)/b11-10+
InChIKeyHEGQPPBVWGKMIK-ZHACJKMWSA-N
XLogP3.71
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-N-(6-butanoyl-3-cyano-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridin-2-yl)-3-(2-ethoxyphenyl)prop-2-enamide with MolForge

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Launch Full Analysis

Related Compounds

N-[3-cyano-6-(3-methoxypropanoyl)-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridin-2-yl]benzamide
CID 70987505
pyridin-4-ylmethyl 3-cyano-2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridine-6-carboxylate
CID 89032885
(E)-N-[6-butanoyl-3-[(methylideneamino)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(2-ethoxyphenyl)prop-2-enamide
CID 163478736
N-[3-cyano-6-(3-hydroxypropanoyl)-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridin-2-yl]-3-(3-ethoxyphenyl)butanamide
CID 70867799
(E)-3-(2-ethoxyphenyl)-N-(3-oxo-3-pyrrolidin-1-ylpropyl)prop-2-enamide
CID 51181845
(E)-N-cyclopentyl-3-(2-ethoxyphenyl)prop-2-enamide
CID 9214408
N-cyclopentyl-3-(2-ethoxyphenyl)prop-2-enamide
CID 73010718
(Z)-N-cyclopentyl-3-(2-ethoxyphenyl)prop-2-enamide
CID 97305713
ethyl 2-[(4-chlorobenzoyl)amino]-3-cyano-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridine-6-carboxylate
CID 70987529
N-[3-cyano-6-(2-methoxyacetyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-7-yl]-3-(2-ethoxyphenyl)prop-2-enamide
CID 90888838
(E)-N-(3,3-dimethylcyclopentyl)-3-(2-ethoxyphenyl)prop-2-enamide
CID 114550303
3-(2-ethoxyphenyl)-N-ethylprop-2-enamide
CID 76872072

Frequently Asked Questions

What is the IUPAC name of (E)-N-(6-butanoyl-3-cyano-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridin-2-yl)-3-(2-ethoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-(6-butanoyl-3-cyano-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridin-2-yl)-3-(2-ethoxyphenyl)prop-2-enamide (CID 89032904) is (E)-N-(6-butanoyl-3-cyano-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridin-2-yl)-3-(2-ethoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(6-butanoyl-3-cyano-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridin-2-yl)-3-(2-ethoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(6-butanoyl-3-cyano-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridin-2-yl)-3-(2-ethoxyphenyl)prop-2-enamide is CCCC(=O)N1CCC2=C(C1)SC(NC(=O)/C=C/c1ccccc1OCC)C2C#N.
What is the InChIKey of (E)-N-(6-butanoyl-3-cyano-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridin-2-yl)-3-(2-ethoxyphenyl)prop-2-enamide?
The InChIKey is HEGQPPBVWGKMIK-ZHACJKMWSA-N. The full InChI is InChI=1S/C23H27N3O3S/c1-3-7-22(28)26-13-12-17-18(14-24)23(30-20(17)15-26)25-21(27)11-10-16-8-5-6-9-19(16)29-4-2/h5-6,8-11,18,23H,3-4,7,12-13,15H2,1-2H3,(H,25,27)/b11-10+.
What are the key properties of (E)-N-(6-butanoyl-3-cyano-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridin-2-yl)-3-(2-ethoxyphenyl)prop-2-enamide?
(E)-N-(6-butanoyl-3-cyano-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridin-2-yl)-3-(2-ethoxyphenyl)prop-2-enamide has a molecular weight of 425.55 g/mol, XLogP of 3.71, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(6-butanoyl-3-cyano-3,4,5,7-tetrahydro-2H-thieno[2,3-c]pyridin-2-yl)-3-(2-ethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 89032904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).