diethyl 2-[(E)-(5-methylthiophen-2-yl)methylideneamino]-5-[(E)-(5-nitrothiophen-2-yl)methylideneamino]thiophene-3,4-dicarboxylate

C21H19N3O6S3 — CID 59027225

IUPACdiethyl 2-[(E)-(5-methylthiophen-2-yl)methylideneamino]-5-[(E)-(5-nitrothiophen-2-yl)methylideneamino]thiophene-3,4-dicarboxylate
SMILESCCOC(=O)c1c(/N=C/c2ccc(C)s2)sc(/N=C/c2ccc([N+](=O)[O-])s2)c1C(=O)OCC
InChIInChI=1S/C21H19N3O6S3/c1-4-29-20(25)16-17(21(26)30-5-2)19(23-11-14-8-9-15(32-14)24(27)28)33-18(16)22-10-13-7-6-12(3)31-13/h6-11H,4-5H2,1-3H3/b22-10+,23-11+
InChIKeyDRYHPFWNYDTQTE-CZGKVYIXSA-N
MW505.60 g/mol
LogP5.94
Rot. Bonds9

About diethyl 2-[(E)-(5-methylthiophen-2-yl)methylideneamino]-5-[(E)-(5-nitrothiophen-2-yl)methylideneamino]thiophene-3,4-dicarboxylate

diethyl 2-[(E)-(5-methylthiophen-2-yl)methylideneamino]-5-[(E)-(5-nitrothiophen-2-yl)methylideneamino]thiophene-3,4-dicarboxylate (PubChem CID 59027225) has the molecular formula C21H19N3O6S3 and a molecular weight of 505.60 g/mol. Its IUPAC name is diethyl 2-[(E)-(5-methylthiophen-2-yl)methylideneamino]-5-[(E)-(5-nitrothiophen-2-yl)methylideneamino]thiophene-3,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-[(E)-(5-methylthiophen-2-yl)methylideneamino]-5-[(E)-(5-nitrothiophen-2-yl)methylideneamino]thiophene-3,4-dicarboxylate
PubChem CID59027225
Molecular FormulaC21H19N3O6S3
Molecular Weight505.60 g/mol
Exact Mass505.04
IUPAC Namediethyl 2-[(E)-(5-methylthiophen-2-yl)methylideneamino]-5-[(E)-(5-nitrothiophen-2-yl)methylideneamino]thiophene-3,4-dicarboxylate
SMILESCCOC(=O)c1c(/N=C/c2ccc(C)s2)sc(/N=C/c2ccc([N+](=O)[O-])s2)c1C(=O)OCC
InChIInChI=1S/C21H19N3O6S3/c1-4-29-20(25)16-17(21(26)30-5-2)19(23-11-14-8-9-15(32-14)24(27)28)33-18(16)22-10-13-7-6-12(3)31-13/h6-11H,4-5H2,1-3H3/b22-10+,23-11+
InChIKeyDRYHPFWNYDTQTE-CZGKVYIXSA-N
XLogP5.94
TPSA120.46 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500505.60
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

diethyl 2,5-bis[(E)-[5-(diethylamino)thiophen-2-yl]methylideneamino]thiophene-3,4-dicarboxylate
CID 139194860
ethyl 4-(2-chlorophenyl)-2-[(5-methylthiophen-2-yl)methylideneamino]thiophene-3-carboxylate
CID 2363555
diethyl 2-amino-5-[(E)-[5-(diethylamino)thiophen-2-yl]methylideneamino]thiophene-3,4-dicarboxylate
CID 87080408
5-methyl-2-[(5-nitrothiophen-2-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 23991357
ethyl 4-ethyl-2,5-bis(thiophen-2-ylmethylideneamino)thiophene-3-carboxylate
CID 67519069
ethyl 5-[(5-ethenylthiophen-2-yl)methylideneamino]-4-ethyl-2-(methylideneamino)thiophene-3-carboxylate
CID 67519071
ethyl 5-[(E)-(5-ethenylthiophen-2-yl)methylideneamino]-4-ethyl-2-(methylideneamino)thiophene-3-carboxylate
CID 58035996
ethyl 2-[3-(5-nitrothiophen-2-yl)prop-2-enoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 3637955
diethyl 2,5-bis[(E)-furan-2-ylmethylideneamino]thiophene-3,4-dicarboxylate
CID 139074499
N-(3,5-dimethylphenyl)-1-(5-nitrothiophen-2-yl)methanimine
CID 693381
diethyl 2,5-bis[(E)-(4,5-dimethylfuran-2-yl)methylideneamino]thiophene-3,4-dicarboxylate
CID 177451460
propyl 4-[(5-methylthiophen-2-yl)methylideneamino]benzoate
CID 3979255

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(E)-(5-methylthiophen-2-yl)methylideneamino]-5-[(E)-(5-nitrothiophen-2-yl)methylideneamino]thiophene-3,4-dicarboxylate?
The IUPAC name of diethyl 2-[(E)-(5-methylthiophen-2-yl)methylideneamino]-5-[(E)-(5-nitrothiophen-2-yl)methylideneamino]thiophene-3,4-dicarboxylate (CID 59027225) is diethyl 2-[(E)-(5-methylthiophen-2-yl)methylideneamino]-5-[(E)-(5-nitrothiophen-2-yl)methylideneamino]thiophene-3,4-dicarboxylate.
What is the SMILES notation for diethyl 2-[(E)-(5-methylthiophen-2-yl)methylideneamino]-5-[(E)-(5-nitrothiophen-2-yl)methylideneamino]thiophene-3,4-dicarboxylate?
The canonical SMILES for diethyl 2-[(E)-(5-methylthiophen-2-yl)methylideneamino]-5-[(E)-(5-nitrothiophen-2-yl)methylideneamino]thiophene-3,4-dicarboxylate is CCOC(=O)c1c(/N=C/c2ccc(C)s2)sc(/N=C/c2ccc([N+](=O)[O-])s2)c1C(=O)OCC.
What is the InChIKey of diethyl 2-[(E)-(5-methylthiophen-2-yl)methylideneamino]-5-[(E)-(5-nitrothiophen-2-yl)methylideneamino]thiophene-3,4-dicarboxylate?
The InChIKey is DRYHPFWNYDTQTE-CZGKVYIXSA-N. The full InChI is InChI=1S/C21H19N3O6S3/c1-4-29-20(25)16-17(21(26)30-5-2)19(23-11-14-8-9-15(32-14)24(27)28)33-18(16)22-10-13-7-6-12(3)31-13/h6-11H,4-5H2,1-3H3/b22-10+,23-11+.
What are the key properties of diethyl 2-[(E)-(5-methylthiophen-2-yl)methylideneamino]-5-[(E)-(5-nitrothiophen-2-yl)methylideneamino]thiophene-3,4-dicarboxylate?
diethyl 2-[(E)-(5-methylthiophen-2-yl)methylideneamino]-5-[(E)-(5-nitrothiophen-2-yl)methylideneamino]thiophene-3,4-dicarboxylate has a molecular weight of 505.60 g/mol, XLogP of 5.94, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(E)-(5-methylthiophen-2-yl)methylideneamino]-5-[(E)-(5-nitrothiophen-2-yl)methylideneamino]thiophene-3,4-dicarboxylate is sourced from PubChem (CID 59027225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).