5-N-[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-N-ethyl-2-N-methylthiophene-2,5-dicarboxamide

C21H19Cl2N3O3S2 — CID 59539351

IUPAC5-N-[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-N-ethyl-2-N-methylthiophene-2,5-dicarboxamide
SMILESCCN(C)C(=O)c1ccc(C(=O)N/N=C(\C)c2csc(-c3ccc(Cl)c(Cl)c3)c2O)s1
InChIInChI=1S/C21H19Cl2N3O3S2/c1-4-26(3)21(29)17-8-7-16(31-17)20(28)25-24-11(2)13-10-30-19(18(13)27)12-5-6-14(22)15(23)9-12/h5-10,27H,4H2,1-3H3,(H,25,28)/b24-11+
InChIKeyCGPWFMCYNFURQS-BHGWPJFGSA-N
MW496.44 g/mol
LogP5.73
Rot. Bonds6

About 5-N-[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-N-ethyl-2-N-methylthiophene-2,5-dicarboxamide

5-N-[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-N-ethyl-2-N-methylthiophene-2,5-dicarboxamide (PubChem CID 59539351) has the molecular formula C21H19Cl2N3O3S2 and a molecular weight of 496.44 g/mol. Its IUPAC name is 5-N-[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-N-ethyl-2-N-methylthiophene-2,5-dicarboxamide.

Molecular Properties

Compound Name5-N-[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-N-ethyl-2-N-methylthiophene-2,5-dicarboxamide
PubChem CID59539351
Molecular FormulaC21H19Cl2N3O3S2
Molecular Weight496.44 g/mol
Exact Mass495.02
IUPAC Name5-N-[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-N-ethyl-2-N-methylthiophene-2,5-dicarboxamide
SMILESCCN(C)C(=O)c1ccc(C(=O)N/N=C(\C)c2csc(-c3ccc(Cl)c(Cl)c3)c2O)s1
InChIInChI=1S/C21H19Cl2N3O3S2/c1-4-26(3)21(29)17-8-7-16(31-17)20(28)25-24-11(2)13-10-30-19(18(13)27)12-5-6-14(22)15(23)9-12/h5-10,27H,4H2,1-3H3,(H,25,28)/b24-11+
InChIKeyCGPWFMCYNFURQS-BHGWPJFGSA-N
XLogP5.73
TPSA82.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.44
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-N-[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-N-ethyl-2-N-methylthiophene-2,5-dicarboxamide?
The IUPAC name of 5-N-[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-N-ethyl-2-N-methylthiophene-2,5-dicarboxamide (CID 59539351) is 5-N-[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-N-ethyl-2-N-methylthiophene-2,5-dicarboxamide.
What is the SMILES notation for 5-N-[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-N-ethyl-2-N-methylthiophene-2,5-dicarboxamide?
The canonical SMILES for 5-N-[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-N-ethyl-2-N-methylthiophene-2,5-dicarboxamide is CCN(C)C(=O)c1ccc(C(=O)N/N=C(\C)c2csc(-c3ccc(Cl)c(Cl)c3)c2O)s1.
What is the InChIKey of 5-N-[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-N-ethyl-2-N-methylthiophene-2,5-dicarboxamide?
The InChIKey is CGPWFMCYNFURQS-BHGWPJFGSA-N. The full InChI is InChI=1S/C21H19Cl2N3O3S2/c1-4-26(3)21(29)17-8-7-16(31-17)20(28)25-24-11(2)13-10-30-19(18(13)27)12-5-6-14(22)15(23)9-12/h5-10,27H,4H2,1-3H3,(H,25,28)/b24-11+.
What are the key properties of 5-N-[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-N-ethyl-2-N-methylthiophene-2,5-dicarboxamide?
5-N-[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-N-ethyl-2-N-methylthiophene-2,5-dicarboxamide has a molecular weight of 496.44 g/mol, XLogP of 5.73, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-N-ethyl-2-N-methylthiophene-2,5-dicarboxamide is sourced from PubChem (CID 59539351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).