ethyl 2-[(2-cyano-3-pyridin-3-ylprop-2-enoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C20H19N3O3S — CID 53457566

IUPACethyl 2-[(2-cyano-3-pyridin-3-ylprop-2-enoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C(C#N)=Cc2cccnc2)sc2c1CCCC2
InChIInChI=1S/C20H19N3O3S/c1-2-26-20(25)17-15-7-3-4-8-16(15)27-19(17)23-18(24)14(11-21)10-13-6-5-9-22-12-13/h5-6,9-10,12H,2-4,7-8H2,1H3,(H,23,24)
InChIKeyIGDJNHYUNNIJSM-UHFFFAOYSA-N
MW381.46 g/mol
LogP3.74
Rot. Bonds5

About ethyl 2-[(2-cyano-3-pyridin-3-ylprop-2-enoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[(2-cyano-3-pyridin-3-ylprop-2-enoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 53457566) has the molecular formula C20H19N3O3S and a molecular weight of 381.46 g/mol. Its IUPAC name is ethyl 2-[(2-cyano-3-pyridin-3-ylprop-2-enoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(2-cyano-3-pyridin-3-ylprop-2-enoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID53457566
Molecular FormulaC20H19N3O3S
Molecular Weight381.46 g/mol
Exact Mass381.11
IUPAC Nameethyl 2-[(2-cyano-3-pyridin-3-ylprop-2-enoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C(C#N)=Cc2cccnc2)sc2c1CCCC2
InChIInChI=1S/C20H19N3O3S/c1-2-26-20(25)17-15-7-3-4-8-16(15)27-19(17)23-18(24)14(11-21)10-13-6-5-9-22-12-13/h5-6,9-10,12H,2-4,7-8H2,1H3,(H,23,24)
InChIKeyIGDJNHYUNNIJSM-UHFFFAOYSA-N
XLogP3.74
TPSA92.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-cyano-3-pyridin-3-ylprop-2-enoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(2-cyano-3-pyridin-3-ylprop-2-enoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 53457566) is ethyl 2-[(2-cyano-3-pyridin-3-ylprop-2-enoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(2-cyano-3-pyridin-3-ylprop-2-enoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(2-cyano-3-pyridin-3-ylprop-2-enoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)C(C#N)=Cc2cccnc2)sc2c1CCCC2.
What is the InChIKey of ethyl 2-[(2-cyano-3-pyridin-3-ylprop-2-enoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is IGDJNHYUNNIJSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3S/c1-2-26-20(25)17-15-7-3-4-8-16(15)27-19(17)23-18(24)14(11-21)10-13-6-5-9-22-12-13/h5-6,9-10,12H,2-4,7-8H2,1H3,(H,23,24).
What are the key properties of ethyl 2-[(2-cyano-3-pyridin-3-ylprop-2-enoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[(2-cyano-3-pyridin-3-ylprop-2-enoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 381.46 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-cyano-3-pyridin-3-ylprop-2-enoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 53457566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).