ethyl 2-[(E)-(3,5-dichloro-4-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C19H19Cl2NO3S — CID 87594568

IUPACethyl 2-[(E)-(3,5-dichloro-4-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(/N=C/c2cc(Cl)c(OC)c(Cl)c2)sc2c1CCCC2
InChIInChI=1S/C19H19Cl2NO3S/c1-3-25-19(23)16-12-6-4-5-7-15(12)26-18(16)22-10-11-8-13(20)17(24-2)14(21)9-11/h8-10H,3-7H2,1-2H3/b22-10+
InChIKeyVXSNFJCBJHNJDO-LSHDLFTRSA-N
MW412.34 g/mol
LogP5.87
Rot. Bonds5

About ethyl 2-[(E)-(3,5-dichloro-4-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[(E)-(3,5-dichloro-4-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 87594568) has the molecular formula C19H19Cl2NO3S and a molecular weight of 412.34 g/mol. Its IUPAC name is ethyl 2-[(E)-(3,5-dichloro-4-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(E)-(3,5-dichloro-4-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID87594568
Molecular FormulaC19H19Cl2NO3S
Molecular Weight412.34 g/mol
Exact Mass411.05
IUPAC Nameethyl 2-[(E)-(3,5-dichloro-4-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(/N=C/c2cc(Cl)c(OC)c(Cl)c2)sc2c1CCCC2
InChIInChI=1S/C19H19Cl2NO3S/c1-3-25-19(23)16-12-6-4-5-7-15(12)26-18(16)22-10-11-8-13(20)17(24-2)14(21)9-11/h8-10H,3-7H2,1-2H3/b22-10+
InChIKeyVXSNFJCBJHNJDO-LSHDLFTRSA-N
XLogP5.87
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.34
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 2-[(E)-(3,5-dichloro-4-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 2-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 135709898
ethyl 2-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 135832386
ethyl 2-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 135726587
ethyl 2-[(2-methylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 23940902
ethyl 2-[(9-ethylcarbazol-3-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 23880389
ethyl 2-[(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1023971
4-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)iminomethyl]-2-nitrophenolate
CID 7121548
ethyl 2-[(E)-(2,3-dibromo-6-hydroxy-5-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 135536363
ethyl 2-[(2-hydroxy-3,5-diiodophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 136914502
ethyl 2-[(2-hydroxy-3-methylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3881430
ethyl 2-[[5-(methoxymethyl)furan-2-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 23735664
ethyl 2-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 126088396

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(E)-(3,5-dichloro-4-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(E)-(3,5-dichloro-4-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 87594568) is ethyl 2-[(E)-(3,5-dichloro-4-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(E)-(3,5-dichloro-4-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(E)-(3,5-dichloro-4-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(/N=C/c2cc(Cl)c(OC)c(Cl)c2)sc2c1CCCC2.
What is the InChIKey of ethyl 2-[(E)-(3,5-dichloro-4-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is VXSNFJCBJHNJDO-LSHDLFTRSA-N. The full InChI is InChI=1S/C19H19Cl2NO3S/c1-3-25-19(23)16-12-6-4-5-7-15(12)26-18(16)22-10-11-8-13(20)17(24-2)14(21)9-11/h8-10H,3-7H2,1-2H3/b22-10+.
What are the key properties of ethyl 2-[(E)-(3,5-dichloro-4-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[(E)-(3,5-dichloro-4-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 412.34 g/mol, XLogP of 5.87, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(E)-(3,5-dichloro-4-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 87594568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).