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

C28H36N4O4S3 — CID 139194860

IUPACdiethyl 2,5-bis[(E)-[5-(diethylamino)thiophen-2-yl]methylideneamino]thiophene-3,4-dicarboxylate
SMILESCCOC(=O)c1c(/N=C/c2ccc(N(CC)CC)s2)sc(/N=C/c2ccc(N(CC)CC)s2)c1C(=O)OCC
InChIInChI=1S/C28H36N4O4S3/c1-7-31(8-2)21-15-13-19(37-21)17-29-25-23(27(33)35-11-5)24(28(34)36-12-6)26(39-25)30-18-20-14-16-22(38-20)32(9-3)10-4/h13-18H,7-12H2,1-6H3/b29-17+,30-18+
InChIKeyPMRQVQOROLJENP-YAGSLNJISA-N
MW588.82 g/mol
LogP7.42
Rot. Bonds14

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

diethyl 2,5-bis[(E)-[5-(diethylamino)thiophen-2-yl]methylideneamino]thiophene-3,4-dicarboxylate (PubChem CID 139194860) has the molecular formula C28H36N4O4S3 and a molecular weight of 588.82 g/mol. Its IUPAC name is diethyl 2,5-bis[(E)-[5-(diethylamino)thiophen-2-yl]methylideneamino]thiophene-3,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 2,5-bis[(E)-[5-(diethylamino)thiophen-2-yl]methylideneamino]thiophene-3,4-dicarboxylate
PubChem CID139194860
Molecular FormulaC28H36N4O4S3
Molecular Weight588.82 g/mol
Exact Mass588.19
IUPAC Namediethyl 2,5-bis[(E)-[5-(diethylamino)thiophen-2-yl]methylideneamino]thiophene-3,4-dicarboxylate
SMILESCCOC(=O)c1c(/N=C/c2ccc(N(CC)CC)s2)sc(/N=C/c2ccc(N(CC)CC)s2)c1C(=O)OCC
InChIInChI=1S/C28H36N4O4S3/c1-7-31(8-2)21-15-13-19(37-21)17-29-25-23(27(33)35-11-5)24(28(34)36-12-6)26(39-25)30-18-20-14-16-22(38-20)32(9-3)10-4/h13-18H,7-12H2,1-6H3/b29-17+,30-18+
InChIKeyPMRQVQOROLJENP-YAGSLNJISA-N
XLogP7.42
TPSA83.80 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500588.82
LogP ≤ 57.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

diethyl 2-amino-5-[(E)-[5-(diethylamino)thiophen-2-yl]methylideneamino]thiophene-3,4-dicarboxylate
CID 87080408
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 2,5-bis[(E)-(4,5-dimethylfuran-2-yl)methylideneamino]thiophene-3,4-dicarboxylate
CID 177451460
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
ethyl 4-(2-chlorophenyl)-2-[(5-methylthiophen-2-yl)methylideneamino]thiophene-3-carboxylate
CID 2363555
ethyl 4-ethyl-2-methyl-5-[(E)-(5-thiophen-2-ylthiophen-2-yl)methylideneamino]thiophene-3-carboxylate
CID 58036015
ethyl 2-[(4-bromophenyl)methylideneamino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 4598633

Frequently Asked Questions

What is the IUPAC name of diethyl 2,5-bis[(E)-[5-(diethylamino)thiophen-2-yl]methylideneamino]thiophene-3,4-dicarboxylate?
The IUPAC name of diethyl 2,5-bis[(E)-[5-(diethylamino)thiophen-2-yl]methylideneamino]thiophene-3,4-dicarboxylate (CID 139194860) is diethyl 2,5-bis[(E)-[5-(diethylamino)thiophen-2-yl]methylideneamino]thiophene-3,4-dicarboxylate.
What is the SMILES notation for diethyl 2,5-bis[(E)-[5-(diethylamino)thiophen-2-yl]methylideneamino]thiophene-3,4-dicarboxylate?
The canonical SMILES for diethyl 2,5-bis[(E)-[5-(diethylamino)thiophen-2-yl]methylideneamino]thiophene-3,4-dicarboxylate is CCOC(=O)c1c(/N=C/c2ccc(N(CC)CC)s2)sc(/N=C/c2ccc(N(CC)CC)s2)c1C(=O)OCC.
What is the InChIKey of diethyl 2,5-bis[(E)-[5-(diethylamino)thiophen-2-yl]methylideneamino]thiophene-3,4-dicarboxylate?
The InChIKey is PMRQVQOROLJENP-YAGSLNJISA-N. The full InChI is InChI=1S/C28H36N4O4S3/c1-7-31(8-2)21-15-13-19(37-21)17-29-25-23(27(33)35-11-5)24(28(34)36-12-6)26(39-25)30-18-20-14-16-22(38-20)32(9-3)10-4/h13-18H,7-12H2,1-6H3/b29-17+,30-18+.
What are the key properties of diethyl 2,5-bis[(E)-[5-(diethylamino)thiophen-2-yl]methylideneamino]thiophene-3,4-dicarboxylate?
diethyl 2,5-bis[(E)-[5-(diethylamino)thiophen-2-yl]methylideneamino]thiophene-3,4-dicarboxylate has a molecular weight of 588.82 g/mol, XLogP of 7.42, 14 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2,5-bis[(E)-[5-(diethylamino)thiophen-2-yl]methylideneamino]thiophene-3,4-dicarboxylate is sourced from PubChem (CID 139194860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).