3-amino-4-N-(4-chlorophenyl)-2-N-(2-cyanophenyl)-5-phenylimino-2H-thiophene-2,4-dicarboxamide

C25H18ClN5O2S — CID 4525311

IUPAC3-amino-4-N-(4-chlorophenyl)-2-N-(2-cyanophenyl)-5-phenylimino-2H-thiophene-2,4-dicarboxamide
SMILESN#Cc1ccccc1NC(=O)C1S/C(=N\c2ccccc2)C(C(=O)Nc2ccc(Cl)cc2)=C1N
InChIInChI=1S/C25H18ClN5O2S/c26-16-10-12-18(13-11-16)29-23(32)20-21(28)22(34-25(20)30-17-7-2-1-3-8-17)24(33)31-19-9-5-4-6-15(19)14-27/h1-13,22H,28H2,(H,29,32)(H,31,33)/b30-25-
InChIKeyOOVXAZHHOIIMOF-JVCXMKTPSA-N
MW487.97 g/mol
LogP4.85
Rot. Bonds5

About 3-amino-4-N-(4-chlorophenyl)-2-N-(2-cyanophenyl)-5-phenylimino-2H-thiophene-2,4-dicarboxamide

3-amino-4-N-(4-chlorophenyl)-2-N-(2-cyanophenyl)-5-phenylimino-2H-thiophene-2,4-dicarboxamide (PubChem CID 4525311) has the molecular formula C25H18ClN5O2S and a molecular weight of 487.97 g/mol. Its IUPAC name is 3-amino-4-N-(4-chlorophenyl)-2-N-(2-cyanophenyl)-5-phenylimino-2H-thiophene-2,4-dicarboxamide.

Molecular Properties

Compound Name3-amino-4-N-(4-chlorophenyl)-2-N-(2-cyanophenyl)-5-phenylimino-2H-thiophene-2,4-dicarboxamide
PubChem CID4525311
Molecular FormulaC25H18ClN5O2S
Molecular Weight487.97 g/mol
Exact Mass487.09
IUPAC Name3-amino-4-N-(4-chlorophenyl)-2-N-(2-cyanophenyl)-5-phenylimino-2H-thiophene-2,4-dicarboxamide
SMILESN#Cc1ccccc1NC(=O)C1S/C(=N\c2ccccc2)C(C(=O)Nc2ccc(Cl)cc2)=C1N
InChIInChI=1S/C25H18ClN5O2S/c26-16-10-12-18(13-11-16)29-23(32)20-21(28)22(34-25(20)30-17-7-2-1-3-8-17)24(33)31-19-9-5-4-6-15(19)14-27/h1-13,22H,28H2,(H,29,32)(H,31,33)/b30-25-
InChIKeyOOVXAZHHOIIMOF-JVCXMKTPSA-N
XLogP4.85
TPSA120.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.97
LogP ≤ 54.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-N-(4-chlorophenyl)-2-N-(2-cyanophenyl)-5-phenylimino-2H-thiophene-2,4-dicarboxamide?
The IUPAC name of 3-amino-4-N-(4-chlorophenyl)-2-N-(2-cyanophenyl)-5-phenylimino-2H-thiophene-2,4-dicarboxamide (CID 4525311) is 3-amino-4-N-(4-chlorophenyl)-2-N-(2-cyanophenyl)-5-phenylimino-2H-thiophene-2,4-dicarboxamide.
What is the SMILES notation for 3-amino-4-N-(4-chlorophenyl)-2-N-(2-cyanophenyl)-5-phenylimino-2H-thiophene-2,4-dicarboxamide?
The canonical SMILES for 3-amino-4-N-(4-chlorophenyl)-2-N-(2-cyanophenyl)-5-phenylimino-2H-thiophene-2,4-dicarboxamide is N#Cc1ccccc1NC(=O)C1S/C(=N\c2ccccc2)C(C(=O)Nc2ccc(Cl)cc2)=C1N.
What is the InChIKey of 3-amino-4-N-(4-chlorophenyl)-2-N-(2-cyanophenyl)-5-phenylimino-2H-thiophene-2,4-dicarboxamide?
The InChIKey is OOVXAZHHOIIMOF-JVCXMKTPSA-N. The full InChI is InChI=1S/C25H18ClN5O2S/c26-16-10-12-18(13-11-16)29-23(32)20-21(28)22(34-25(20)30-17-7-2-1-3-8-17)24(33)31-19-9-5-4-6-15(19)14-27/h1-13,22H,28H2,(H,29,32)(H,31,33)/b30-25-.
What are the key properties of 3-amino-4-N-(4-chlorophenyl)-2-N-(2-cyanophenyl)-5-phenylimino-2H-thiophene-2,4-dicarboxamide?
3-amino-4-N-(4-chlorophenyl)-2-N-(2-cyanophenyl)-5-phenylimino-2H-thiophene-2,4-dicarboxamide has a molecular weight of 487.97 g/mol, XLogP of 4.85, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-N-(4-chlorophenyl)-2-N-(2-cyanophenyl)-5-phenylimino-2H-thiophene-2,4-dicarboxamide is sourced from PubChem (CID 4525311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).