4-(2,4-dimethylanilino)-7-[5-[[2-(1H-imidazol-5-yl)ethylamino]methyl]thiophen-3-yl]quinoline-3-carbonitrile

C28H26N6S — CID 23437874

IUPAC4-(2,4-dimethylanilino)-7-[5-[[2-(1H-imidazol-5-yl)ethylamino]methyl]thiophen-3-yl]quinoline-3-carbonitrile
SMILESCc1ccc(Nc2c(C#N)cnc3cc(-c4csc(CNCCc5cnc[nH]5)c4)ccc23)c(C)c1
InChIInChI=1S/C28H26N6S/c1-18-3-6-26(19(2)9-18)34-28-22(12-29)13-32-27-11-20(4-5-25(27)28)21-10-24(35-16-21)15-30-8-7-23-14-31-17-33-23/h3-6,9-11,13-14,16-17,30H,7-8,15H2,1-2H3,(H,31,33)(H,32,34)
InChIKeyCDRJAWNOOOTCJY-UHFFFAOYSA-N
MW478.63 g/mol
LogP6.25
Rot. Bonds8

About 4-(2,4-dimethylanilino)-7-[5-[[2-(1H-imidazol-5-yl)ethylamino]methyl]thiophen-3-yl]quinoline-3-carbonitrile

4-(2,4-dimethylanilino)-7-[5-[[2-(1H-imidazol-5-yl)ethylamino]methyl]thiophen-3-yl]quinoline-3-carbonitrile (PubChem CID 23437874) has the molecular formula C28H26N6S and a molecular weight of 478.63 g/mol. Its IUPAC name is 4-(2,4-dimethylanilino)-7-[5-[[2-(1H-imidazol-5-yl)ethylamino]methyl]thiophen-3-yl]quinoline-3-carbonitrile.

Molecular Properties

Compound Name4-(2,4-dimethylanilino)-7-[5-[[2-(1H-imidazol-5-yl)ethylamino]methyl]thiophen-3-yl]quinoline-3-carbonitrile
PubChem CID23437874
Molecular FormulaC28H26N6S
Molecular Weight478.63 g/mol
Exact Mass478.19
IUPAC Name4-(2,4-dimethylanilino)-7-[5-[[2-(1H-imidazol-5-yl)ethylamino]methyl]thiophen-3-yl]quinoline-3-carbonitrile
SMILESCc1ccc(Nc2c(C#N)cnc3cc(-c4csc(CNCCc5cnc[nH]5)c4)ccc23)c(C)c1
InChIInChI=1S/C28H26N6S/c1-18-3-6-26(19(2)9-18)34-28-22(12-29)13-32-27-11-20(4-5-25(27)28)21-10-24(35-16-21)15-30-8-7-23-14-31-17-33-23/h3-6,9-11,13-14,16-17,30H,7-8,15H2,1-2H3,(H,31,33)(H,32,34)
InChIKeyCDRJAWNOOOTCJY-UHFFFAOYSA-N
XLogP6.25
TPSA89.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.63
LogP ≤ 56.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dimethylanilino)-7-[5-[[2-(1H-imidazol-5-yl)ethylamino]methyl]thiophen-3-yl]quinoline-3-carbonitrile?
The IUPAC name of 4-(2,4-dimethylanilino)-7-[5-[[2-(1H-imidazol-5-yl)ethylamino]methyl]thiophen-3-yl]quinoline-3-carbonitrile (CID 23437874) is 4-(2,4-dimethylanilino)-7-[5-[[2-(1H-imidazol-5-yl)ethylamino]methyl]thiophen-3-yl]quinoline-3-carbonitrile.
What is the SMILES notation for 4-(2,4-dimethylanilino)-7-[5-[[2-(1H-imidazol-5-yl)ethylamino]methyl]thiophen-3-yl]quinoline-3-carbonitrile?
The canonical SMILES for 4-(2,4-dimethylanilino)-7-[5-[[2-(1H-imidazol-5-yl)ethylamino]methyl]thiophen-3-yl]quinoline-3-carbonitrile is Cc1ccc(Nc2c(C#N)cnc3cc(-c4csc(CNCCc5cnc[nH]5)c4)ccc23)c(C)c1.
What is the InChIKey of 4-(2,4-dimethylanilino)-7-[5-[[2-(1H-imidazol-5-yl)ethylamino]methyl]thiophen-3-yl]quinoline-3-carbonitrile?
The InChIKey is CDRJAWNOOOTCJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N6S/c1-18-3-6-26(19(2)9-18)34-28-22(12-29)13-32-27-11-20(4-5-25(27)28)21-10-24(35-16-21)15-30-8-7-23-14-31-17-33-23/h3-6,9-11,13-14,16-17,30H,7-8,15H2,1-2H3,(H,31,33)(H,32,34).
What are the key properties of 4-(2,4-dimethylanilino)-7-[5-[[2-(1H-imidazol-5-yl)ethylamino]methyl]thiophen-3-yl]quinoline-3-carbonitrile?
4-(2,4-dimethylanilino)-7-[5-[[2-(1H-imidazol-5-yl)ethylamino]methyl]thiophen-3-yl]quinoline-3-carbonitrile has a molecular weight of 478.63 g/mol, XLogP of 6.25, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dimethylanilino)-7-[5-[[2-(1H-imidazol-5-yl)ethylamino]methyl]thiophen-3-yl]quinoline-3-carbonitrile is sourced from PubChem (CID 23437874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).