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

C17H21N3O3S — CID 56837482

IUPACethyl 2-[[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)/C(C#N)=C/N(C)C)sc2c1CCCC2
InChIInChI=1S/C17H21N3O3S/c1-4-23-17(22)14-12-7-5-6-8-13(12)24-16(14)19-15(21)11(9-18)10-20(2)3/h10H,4-8H2,1-3H3,(H,19,21)/b11-10+
InChIKeyJFLOOCPAOPFKQU-ZHACJKMWSA-N
MW347.44 g/mol
LogP2.71
Rot. Bonds5

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

ethyl 2-[[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 56837482) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is ethyl 2-[[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID56837482
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC Nameethyl 2-[[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)/C(C#N)=C/N(C)C)sc2c1CCCC2
InChIInChI=1S/C17H21N3O3S/c1-4-23-17(22)14-12-7-5-6-8-13(12)24-16(14)19-15(21)11(9-18)10-20(2)3/h10H,4-8H2,1-3H3,(H,19,21)/b11-10+
InChIKeyJFLOOCPAOPFKQU-ZHACJKMWSA-N
XLogP2.71
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 52.71
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'}

Analyze ethyl 2-[[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 2-[[(E)-2-cyano-3-(4-cyanophenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 6213884
ethyl 2-[[(Z)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2130439
ethyl 2-[[2-cyano-3-(4-methoxyphenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1154440
ethyl 2-[[(E)-3-(3-bromo-4-methylphenyl)-2-cyanoprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 21382116
ethyl 2-[[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 832939
ethyl 2-[[2-cyano-3-(1,2,5-trimethylpyrrol-3-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4256629
ethyl 2-[[(E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 1182548
ethyl 2-[[(E)-2-cyano-3-(2,5-dichloro-3-methylimidazol-4-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 97303240
ethyl 2-[[(E)-2-cyano-3-(2-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 6249413
ethyl 2-[[(E)-4-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobut-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2132772
ethyl 2-[[(E)-3-(5-bromo-3-chloro-2-hydroxyphenyl)-2-cyanoprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 21382069
ethyl 2-[[(Z)-3-(3-chloro-4-methoxyphenyl)-2-cyanoprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 21382278

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 56837482) is ethyl 2-[[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)/C(C#N)=C/N(C)C)sc2c1CCCC2.
What is the InChIKey of ethyl 2-[[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is JFLOOCPAOPFKQU-ZHACJKMWSA-N. The full InChI is InChI=1S/C17H21N3O3S/c1-4-23-17(22)14-12-7-5-6-8-13(12)24-16(14)19-15(21)11(9-18)10-20(2)3/h10H,4-8H2,1-3H3,(H,19,21)/b11-10+.
What are the key properties of ethyl 2-[[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 347.44 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 56837482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).