4-cyano-3-methyl-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]-5-[(4-propan-2-ylphenyl)methylideneamino]thiophene-2-carboxamide

C27H28N4OS — CID 26368116

IUPAC4-cyano-3-methyl-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]-5-[(4-propan-2-ylphenyl)methylideneamino]thiophene-2-carboxamide
SMILESCc1c(C(=O)N/N=C\c2ccc(C(C)C)cc2)sc(N=Cc2ccc(C(C)C)cc2)c1C#N
InChIInChI=1S/C27H28N4OS/c1-17(2)22-10-6-20(7-11-22)15-29-27-24(14-28)19(5)25(33-27)26(32)31-30-16-21-8-12-23(13-9-21)18(3)4/h6-13,15-18H,1-5H3,(H,31,32)/b29-15?,30-16-
InChIKeyVMAWACRIPPWQBC-YJTIWUSNSA-N
MW456.62 g/mol
LogP6.69
Rot. Bonds7

About 4-cyano-3-methyl-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]-5-[(4-propan-2-ylphenyl)methylideneamino]thiophene-2-carboxamide

4-cyano-3-methyl-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]-5-[(4-propan-2-ylphenyl)methylideneamino]thiophene-2-carboxamide (PubChem CID 26368116) has the molecular formula C27H28N4OS and a molecular weight of 456.62 g/mol. Its IUPAC name is 4-cyano-3-methyl-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]-5-[(4-propan-2-ylphenyl)methylideneamino]thiophene-2-carboxamide.

Molecular Properties

Compound Name4-cyano-3-methyl-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]-5-[(4-propan-2-ylphenyl)methylideneamino]thiophene-2-carboxamide
PubChem CID26368116
Molecular FormulaC27H28N4OS
Molecular Weight456.62 g/mol
Exact Mass456.20
IUPAC Name4-cyano-3-methyl-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]-5-[(4-propan-2-ylphenyl)methylideneamino]thiophene-2-carboxamide
SMILESCc1c(C(=O)N/N=C\c2ccc(C(C)C)cc2)sc(N=Cc2ccc(C(C)C)cc2)c1C#N
InChIInChI=1S/C27H28N4OS/c1-17(2)22-10-6-20(7-11-22)15-29-27-24(14-28)19(5)25(33-27)26(32)31-30-16-21-8-12-23(13-9-21)18(3)4/h6-13,15-18H,1-5H3,(H,31,32)/b29-15?,30-16-
InChIKeyVMAWACRIPPWQBC-YJTIWUSNSA-N
XLogP6.69
TPSA77.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.62
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4,5-dimethyl-2-[(E)-(4-propan-2-ylphenyl)methylideneamino]thiophene-3-carbonitrile
CID 19132791
5-amino-4-cyano-3-methyl-N-(pyridin-4-ylmethylideneamino)thiophene-2-carboxamide
CID 4690880
2,6-dimethyl-3-N,5-N-bis[(4-propan-2-ylphenyl)methylideneamino]pyridine-3,5-dicarboxamide
CID 5111295
5-cyano-4-methyl-1-(2-methylphenyl)-6-oxo-N-[(4-propan-2-ylphenyl)methylideneamino]pyridazine-3-carboxamide
CID 40931931
5-cyano-1-(3,4-dimethylphenyl)-4-methyl-6-oxo-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]pyridazine-3-carboxamide
CID 126064936
3-methyl-N-[(4-propan-2-ylphenyl)methylideneamino]benzamide
CID 916412
5-cyano-1-(4-ethoxyphenyl)-4-methyl-6-oxo-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]pyridazine-3-carboxamide
CID 126066173
ethyl N-[(4-propan-2-ylphenyl)methylideneamino]carbamate
CID 5007900
ethyl N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]carbamate
CID 6246560
5-amino-4-cyano-3-methyl-N-[(5-nitrofuran-2-yl)methylideneamino]thiophene-2-carboxamide
CID 4115626
6-methyl-N-[(4-propan-2-ylphenyl)methylideneamino]imidazo[2,1-b][1,3]thiazole-5-carboxamide
CID 694638
N',N'-diethyl-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]oxamide
CID 6391153

Frequently Asked Questions

What is the IUPAC name of 4-cyano-3-methyl-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]-5-[(4-propan-2-ylphenyl)methylideneamino]thiophene-2-carboxamide?
The IUPAC name of 4-cyano-3-methyl-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]-5-[(4-propan-2-ylphenyl)methylideneamino]thiophene-2-carboxamide (CID 26368116) is 4-cyano-3-methyl-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]-5-[(4-propan-2-ylphenyl)methylideneamino]thiophene-2-carboxamide.
What is the SMILES notation for 4-cyano-3-methyl-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]-5-[(4-propan-2-ylphenyl)methylideneamino]thiophene-2-carboxamide?
The canonical SMILES for 4-cyano-3-methyl-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]-5-[(4-propan-2-ylphenyl)methylideneamino]thiophene-2-carboxamide is Cc1c(C(=O)N/N=C\c2ccc(C(C)C)cc2)sc(N=Cc2ccc(C(C)C)cc2)c1C#N.
What is the InChIKey of 4-cyano-3-methyl-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]-5-[(4-propan-2-ylphenyl)methylideneamino]thiophene-2-carboxamide?
The InChIKey is VMAWACRIPPWQBC-YJTIWUSNSA-N. The full InChI is InChI=1S/C27H28N4OS/c1-17(2)22-10-6-20(7-11-22)15-29-27-24(14-28)19(5)25(33-27)26(32)31-30-16-21-8-12-23(13-9-21)18(3)4/h6-13,15-18H,1-5H3,(H,31,32)/b29-15?,30-16-.
What are the key properties of 4-cyano-3-methyl-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]-5-[(4-propan-2-ylphenyl)methylideneamino]thiophene-2-carboxamide?
4-cyano-3-methyl-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]-5-[(4-propan-2-ylphenyl)methylideneamino]thiophene-2-carboxamide has a molecular weight of 456.62 g/mol, XLogP of 6.69, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-3-methyl-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]-5-[(4-propan-2-ylphenyl)methylideneamino]thiophene-2-carboxamide is sourced from PubChem (CID 26368116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).