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

C19H18Cl2N4O3S — CID 97303240

IUPACethyl 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
SMILESCCOC(=O)c1c(NC(=O)/C(C#N)=C/c2c(Cl)nc(Cl)n2C)sc2c1CCCC2
InChIInChI=1S/C19H18Cl2N4O3S/c1-3-28-18(27)14-11-6-4-5-7-13(11)29-17(14)24-16(26)10(9-22)8-12-15(20)23-19(21)25(12)2/h8H,3-7H2,1-2H3,(H,24,26)/b10-8+
InChIKeyQWDFXUGMOOMBAW-CSKARUKUSA-N
MW453.35 g/mol
LogP4.39
Rot. Bonds5

About 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

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 (PubChem CID 97303240) has the molecular formula C19H18Cl2N4O3S and a molecular weight of 453.35 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID97303240
Molecular FormulaC19H18Cl2N4O3S
Molecular Weight453.35 g/mol
Exact Mass452.05
IUPAC Nameethyl 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
SMILESCCOC(=O)c1c(NC(=O)/C(C#N)=C/c2c(Cl)nc(Cl)n2C)sc2c1CCCC2
InChIInChI=1S/C19H18Cl2N4O3S/c1-3-28-18(27)14-11-6-4-5-7-13(11)29-17(14)24-16(26)10(9-22)8-12-15(20)23-19(21)25(12)2/h8H,3-7H2,1-2H3,(H,24,26)/b10-8+
InChIKeyQWDFXUGMOOMBAW-CSKARUKUSA-N
XLogP4.39
TPSA97.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.35
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(2,5-dichloro-3-methylimidazol-4-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

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-[[2-cyano-3-(4-methoxyphenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1154440
ethyl 2-[[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 56837482
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-[[(E)-2-cyano-3-(4-cyanophenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 6213884
ethyl 2-[[3-[5-(2-chlorophenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3744457
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-[[(Z)-3-(3-chloro-4-methoxyphenyl)-2-cyanoprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 21382278
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)-3-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 21382113
ethyl 2-[[3-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-cyanoprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4242173
ethyl 2-[[(Z)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2130439

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)c1c(NC(=O)/C(C#N)=C/c2c(Cl)nc(Cl)n2C)sc2c1CCCC2.
What is the InChIKey of 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?
The InChIKey is QWDFXUGMOOMBAW-CSKARUKUSA-N. The full InChI is InChI=1S/C19H18Cl2N4O3S/c1-3-28-18(27)14-11-6-4-5-7-13(11)29-17(14)24-16(26)10(9-22)8-12-15(20)23-19(21)25(12)2/h8H,3-7H2,1-2H3,(H,24,26)/b10-8+.
What are the key properties of 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?
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 has a molecular weight of 453.35 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 97303240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).