diethyl 2-amino-5-[(E)-[5-(diethylamino)thiophen-2-yl]methylideneamino]thiophene-3,4-dicarboxylate

C19H25N3O4S2 — CID 87080408

IUPACdiethyl 2-amino-5-[(E)-[5-(diethylamino)thiophen-2-yl]methylideneamino]thiophene-3,4-dicarboxylate
SMILESCCOC(=O)c1c(N)sc(/N=C/c2ccc(N(CC)CC)s2)c1C(=O)OCC
InChIInChI=1S/C19H25N3O4S2/c1-5-22(6-2)13-10-9-12(27-13)11-21-17-15(19(24)26-8-4)14(16(20)28-17)18(23)25-7-3/h9-11H,5-8,20H2,1-4H3/b21-11+
InChIKeyHCSRDHDPPUEAFZ-SRZZPIQSSA-N
MW423.56 g/mol
LogP4.34
Rot. Bonds9

About diethyl 2-amino-5-[(E)-[5-(diethylamino)thiophen-2-yl]methylideneamino]thiophene-3,4-dicarboxylate

diethyl 2-amino-5-[(E)-[5-(diethylamino)thiophen-2-yl]methylideneamino]thiophene-3,4-dicarboxylate (PubChem CID 87080408) has the molecular formula C19H25N3O4S2 and a molecular weight of 423.56 g/mol. Its IUPAC name is diethyl 2-amino-5-[(E)-[5-(diethylamino)thiophen-2-yl]methylideneamino]thiophene-3,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-amino-5-[(E)-[5-(diethylamino)thiophen-2-yl]methylideneamino]thiophene-3,4-dicarboxylate
PubChem CID87080408
Molecular FormulaC19H25N3O4S2
Molecular Weight423.56 g/mol
Exact Mass423.13
IUPAC Namediethyl 2-amino-5-[(E)-[5-(diethylamino)thiophen-2-yl]methylideneamino]thiophene-3,4-dicarboxylate
SMILESCCOC(=O)c1c(N)sc(/N=C/c2ccc(N(CC)CC)s2)c1C(=O)OCC
InChIInChI=1S/C19H25N3O4S2/c1-5-22(6-2)13-10-9-12(27-13)11-21-17-15(19(24)26-8-4)14(16(20)28-17)18(23)25-7-3/h9-11H,5-8,20H2,1-4H3/b21-11+
InChIKeyHCSRDHDPPUEAFZ-SRZZPIQSSA-N
XLogP4.34
TPSA94.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Aa(45)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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
diethyl 2-[(E)-(5-methylthiophen-2-yl)methylideneamino]-5-[(E)-(5-nitrothiophen-2-yl)methylideneamino]thiophene-3,4-dicarboxylate
CID 59027225
diethyl 2,5-bis[(E)-furan-2-ylmethylideneamino]thiophene-3,4-dicarboxylate
CID 139074499
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 4-ethyl-2,5-bis(thiophen-2-ylmethylideneamino)thiophene-3-carboxylate
CID 67519069
diethyl 5-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3-methylthiophene-2,4-dicarboxylate
CID 135592301
diethyl 5-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3-methylthiophene-2,4-dicarboxylate
CID 4664556
diethyl 2,5-bis[(E)-(4,5-dimethylfuran-2-yl)methylideneamino]thiophene-3,4-dicarboxylate
CID 177451460
diethyl 2-amino-5-[(E)-[4-(N-[7-(N-[4-[(E)-[5-amino-3,4-bis(ethoxycarbonyl)thiophen-2-yl]iminomethyl]phenyl]anilino)-9,9-dihexylfluoren-2-yl]anilino)phenyl]methylideneamino]thiophene-3,4-dicarboxylate
CID 177416963
ethyl 2-[(2-methylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 23940902
ethyl 2-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 135709898

Frequently Asked Questions

What is the IUPAC name of diethyl 2-amino-5-[(E)-[5-(diethylamino)thiophen-2-yl]methylideneamino]thiophene-3,4-dicarboxylate?
The IUPAC name of diethyl 2-amino-5-[(E)-[5-(diethylamino)thiophen-2-yl]methylideneamino]thiophene-3,4-dicarboxylate (CID 87080408) is diethyl 2-amino-5-[(E)-[5-(diethylamino)thiophen-2-yl]methylideneamino]thiophene-3,4-dicarboxylate.
What is the SMILES notation for diethyl 2-amino-5-[(E)-[5-(diethylamino)thiophen-2-yl]methylideneamino]thiophene-3,4-dicarboxylate?
The canonical SMILES for diethyl 2-amino-5-[(E)-[5-(diethylamino)thiophen-2-yl]methylideneamino]thiophene-3,4-dicarboxylate is CCOC(=O)c1c(N)sc(/N=C/c2ccc(N(CC)CC)s2)c1C(=O)OCC.
What is the InChIKey of diethyl 2-amino-5-[(E)-[5-(diethylamino)thiophen-2-yl]methylideneamino]thiophene-3,4-dicarboxylate?
The InChIKey is HCSRDHDPPUEAFZ-SRZZPIQSSA-N. The full InChI is InChI=1S/C19H25N3O4S2/c1-5-22(6-2)13-10-9-12(27-13)11-21-17-15(19(24)26-8-4)14(16(20)28-17)18(23)25-7-3/h9-11H,5-8,20H2,1-4H3/b21-11+.
What are the key properties of diethyl 2-amino-5-[(E)-[5-(diethylamino)thiophen-2-yl]methylideneamino]thiophene-3,4-dicarboxylate?
diethyl 2-amino-5-[(E)-[5-(diethylamino)thiophen-2-yl]methylideneamino]thiophene-3,4-dicarboxylate has a molecular weight of 423.56 g/mol, XLogP of 4.34, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-amino-5-[(E)-[5-(diethylamino)thiophen-2-yl]methylideneamino]thiophene-3,4-dicarboxylate is sourced from PubChem (CID 87080408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).