4-(2,4-dimethylanilino)-7-[5-[(2-hydroxyethylamino)methyl]thiophen-3-yl]quinoline-3-carbonitrile

C25H24N4OS — CID 10202846

IUPAC4-(2,4-dimethylanilino)-7-[5-[(2-hydroxyethylamino)methyl]thiophen-3-yl]quinoline-3-carbonitrile
SMILESCc1ccc(Nc2c(C#N)cnc3cc(-c4csc(CNCCO)c4)ccc23)c(C)c1
InChIInChI=1S/C25H24N4OS/c1-16-3-6-23(17(2)9-16)29-25-20(12-26)13-28-24-11-18(4-5-22(24)25)19-10-21(31-15-19)14-27-7-8-30/h3-6,9-11,13,15,27,30H,7-8,14H2,1-2H3,(H,28,29)
InChIKeyQWQISQXPTHCTNE-UHFFFAOYSA-N
MW428.56 g/mol
LogP5.28
Rot. Bonds7

About 4-(2,4-dimethylanilino)-7-[5-[(2-hydroxyethylamino)methyl]thiophen-3-yl]quinoline-3-carbonitrile

4-(2,4-dimethylanilino)-7-[5-[(2-hydroxyethylamino)methyl]thiophen-3-yl]quinoline-3-carbonitrile (PubChem CID 10202846) has the molecular formula C25H24N4OS and a molecular weight of 428.56 g/mol. Its IUPAC name is 4-(2,4-dimethylanilino)-7-[5-[(2-hydroxyethylamino)methyl]thiophen-3-yl]quinoline-3-carbonitrile.

Molecular Properties

Compound Name4-(2,4-dimethylanilino)-7-[5-[(2-hydroxyethylamino)methyl]thiophen-3-yl]quinoline-3-carbonitrile
PubChem CID10202846
Molecular FormulaC25H24N4OS
Molecular Weight428.56 g/mol
Exact Mass428.17
IUPAC Name4-(2,4-dimethylanilino)-7-[5-[(2-hydroxyethylamino)methyl]thiophen-3-yl]quinoline-3-carbonitrile
SMILESCc1ccc(Nc2c(C#N)cnc3cc(-c4csc(CNCCO)c4)ccc23)c(C)c1
InChIInChI=1S/C25H24N4OS/c1-16-3-6-23(17(2)9-16)29-25-20(12-26)13-28-24-11-18(4-5-22(24)25)19-10-21(31-15-19)14-27-7-8-30/h3-6,9-11,13,15,27,30H,7-8,14H2,1-2H3,(H,28,29)
InChIKeyQWQISQXPTHCTNE-UHFFFAOYSA-N
XLogP5.28
TPSA80.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.56
LogP ≤ 55.28
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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Related Compounds

4-(2,4-dimethylanilino)-7-[5-[[2-(1H-imidazol-5-yl)ethylamino]methyl]thiophen-3-yl]quinoline-3-carbonitrile
CID 23437874
4-(2,4-dimethylanilino)-7-[3-[(pyridin-4-ylmethylamino)methyl]phenyl]quinoline-3-carbonitrile
CID 23438245
4-[2-chloro-4-[3-[(2-hydroxyethylamino)methyl]phenyl]-6-methylanilino]-7-[3-[(2-hydroxyethylamino)methyl]phenyl]quinoline-3-carbonitrile
CID 23438031
4-(2,4-dimethylanilino)-7-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl]quinoline-3-carbonitrile
CID 23438118
4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[4-[(2-hydroxyethylamino)methyl]phenyl]quinoline-3-carbonitrile
CID 23438192
4-(3-chloro-4-phenylsulfanylanilino)-7-[5-[(2-hydroxyethylamino)methyl]furan-2-yl]quinoline-3-carbonitrile
CID 23438327
4-(4-chloro-2-methylanilino)quinoline-3-carbonitrile
CID 43669095
4-(2-bromo-4-methylanilino)quinoline-3-carbonitrile
CID 43668917
4-(2-hydroxy-4-methylanilino)-6,7-dimethoxyquinoline-3-carbonitrile
CID 22466676
7-methoxy-4-(2-methoxy-5-methylanilino)quinoline-3-carbonitrile
CID 50768609
4-[[(3-cyano-7-methylquinolin-4-yl)amino]methyl]-N-hydroxybenzamide
CID 167598715
4-(2-methylanilino)quinoline-3-carbonitrile
CID 10015424

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dimethylanilino)-7-[5-[(2-hydroxyethylamino)methyl]thiophen-3-yl]quinoline-3-carbonitrile?
The IUPAC name of 4-(2,4-dimethylanilino)-7-[5-[(2-hydroxyethylamino)methyl]thiophen-3-yl]quinoline-3-carbonitrile (CID 10202846) is 4-(2,4-dimethylanilino)-7-[5-[(2-hydroxyethylamino)methyl]thiophen-3-yl]quinoline-3-carbonitrile.
What is the SMILES notation for 4-(2,4-dimethylanilino)-7-[5-[(2-hydroxyethylamino)methyl]thiophen-3-yl]quinoline-3-carbonitrile?
The canonical SMILES for 4-(2,4-dimethylanilino)-7-[5-[(2-hydroxyethylamino)methyl]thiophen-3-yl]quinoline-3-carbonitrile is Cc1ccc(Nc2c(C#N)cnc3cc(-c4csc(CNCCO)c4)ccc23)c(C)c1.
What is the InChIKey of 4-(2,4-dimethylanilino)-7-[5-[(2-hydroxyethylamino)methyl]thiophen-3-yl]quinoline-3-carbonitrile?
The InChIKey is QWQISQXPTHCTNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4OS/c1-16-3-6-23(17(2)9-16)29-25-20(12-26)13-28-24-11-18(4-5-22(24)25)19-10-21(31-15-19)14-27-7-8-30/h3-6,9-11,13,15,27,30H,7-8,14H2,1-2H3,(H,28,29).
What are the key properties of 4-(2,4-dimethylanilino)-7-[5-[(2-hydroxyethylamino)methyl]thiophen-3-yl]quinoline-3-carbonitrile?
4-(2,4-dimethylanilino)-7-[5-[(2-hydroxyethylamino)methyl]thiophen-3-yl]quinoline-3-carbonitrile has a molecular weight of 428.56 g/mol, XLogP of 5.28, 7 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-hydroxyethylamino)methyl]thiophen-3-yl]quinoline-3-carbonitrile is sourced from PubChem (CID 10202846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).