4-[3-chloro-4-(1-ethyl-4,5-dimethylimidazol-2-yl)sulfanylanilino]-7-[3-(dimethylamino)propoxy]-6-methoxyquinoline-3-carbonitrile

C29H33ClN6O2S — CID 25218804

IUPAC4-[3-chloro-4-(1-ethyl-4,5-dimethylimidazol-2-yl)sulfanylanilino]-7-[3-(dimethylamino)propoxy]-6-methoxyquinoline-3-carbonitrile
SMILESCCn1c(Sc2ccc(Nc3c(C#N)cnc4cc(OCCCN(C)C)c(OC)cc34)cc2Cl)nc(C)c1C
InChIInChI=1S/C29H33ClN6O2S/c1-7-36-19(3)18(2)33-29(36)39-27-10-9-21(13-23(27)30)34-28-20(16-31)17-32-24-15-26(25(37-6)14-22(24)28)38-12-8-11-35(4)5/h9-10,13-15,17H,7-8,11-12H2,1-6H3,(H,32,34)
InChIKeyRUSLGWBGHWESBE-UHFFFAOYSA-N
MW565.14 g/mol
LogP6.83
Rot. Bonds11

About 4-[3-chloro-4-(1-ethyl-4,5-dimethylimidazol-2-yl)sulfanylanilino]-7-[3-(dimethylamino)propoxy]-6-methoxyquinoline-3-carbonitrile

4-[3-chloro-4-(1-ethyl-4,5-dimethylimidazol-2-yl)sulfanylanilino]-7-[3-(dimethylamino)propoxy]-6-methoxyquinoline-3-carbonitrile (PubChem CID 25218804) has the molecular formula C29H33ClN6O2S and a molecular weight of 565.14 g/mol. Its IUPAC name is 4-[3-chloro-4-(1-ethyl-4,5-dimethylimidazol-2-yl)sulfanylanilino]-7-[3-(dimethylamino)propoxy]-6-methoxyquinoline-3-carbonitrile.

Molecular Properties

Compound Name4-[3-chloro-4-(1-ethyl-4,5-dimethylimidazol-2-yl)sulfanylanilino]-7-[3-(dimethylamino)propoxy]-6-methoxyquinoline-3-carbonitrile
PubChem CID25218804
Molecular FormulaC29H33ClN6O2S
Molecular Weight565.14 g/mol
Exact Mass564.21
IUPAC Name4-[3-chloro-4-(1-ethyl-4,5-dimethylimidazol-2-yl)sulfanylanilino]-7-[3-(dimethylamino)propoxy]-6-methoxyquinoline-3-carbonitrile
SMILESCCn1c(Sc2ccc(Nc3c(C#N)cnc4cc(OCCCN(C)C)c(OC)cc34)cc2Cl)nc(C)c1C
InChIInChI=1S/C29H33ClN6O2S/c1-7-36-19(3)18(2)33-29(36)39-27-10-9-21(13-23(27)30)34-28-20(16-31)17-32-24-15-26(25(37-6)14-22(24)28)38-12-8-11-35(4)5/h9-10,13-15,17H,7-8,11-12H2,1-6H3,(H,32,34)
InChIKeyRUSLGWBGHWESBE-UHFFFAOYSA-N
XLogP6.83
TPSA88.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.14
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-[3-chloro-4-(1-ethyl-4,5-dimethylimidazol-2-yl)sulfanylanilino]-7-[3-(dimethylamino)propoxy]-6-methoxyquinoline-3-carbonitrile?
The IUPAC name of 4-[3-chloro-4-(1-ethyl-4,5-dimethylimidazol-2-yl)sulfanylanilino]-7-[3-(dimethylamino)propoxy]-6-methoxyquinoline-3-carbonitrile (CID 25218804) is 4-[3-chloro-4-(1-ethyl-4,5-dimethylimidazol-2-yl)sulfanylanilino]-7-[3-(dimethylamino)propoxy]-6-methoxyquinoline-3-carbonitrile.
What is the SMILES notation for 4-[3-chloro-4-(1-ethyl-4,5-dimethylimidazol-2-yl)sulfanylanilino]-7-[3-(dimethylamino)propoxy]-6-methoxyquinoline-3-carbonitrile?
The canonical SMILES for 4-[3-chloro-4-(1-ethyl-4,5-dimethylimidazol-2-yl)sulfanylanilino]-7-[3-(dimethylamino)propoxy]-6-methoxyquinoline-3-carbonitrile is CCn1c(Sc2ccc(Nc3c(C#N)cnc4cc(OCCCN(C)C)c(OC)cc34)cc2Cl)nc(C)c1C.
What is the InChIKey of 4-[3-chloro-4-(1-ethyl-4,5-dimethylimidazol-2-yl)sulfanylanilino]-7-[3-(dimethylamino)propoxy]-6-methoxyquinoline-3-carbonitrile?
The InChIKey is RUSLGWBGHWESBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClN6O2S/c1-7-36-19(3)18(2)33-29(36)39-27-10-9-21(13-23(27)30)34-28-20(16-31)17-32-24-15-26(25(37-6)14-22(24)28)38-12-8-11-35(4)5/h9-10,13-15,17H,7-8,11-12H2,1-6H3,(H,32,34).
What are the key properties of 4-[3-chloro-4-(1-ethyl-4,5-dimethylimidazol-2-yl)sulfanylanilino]-7-[3-(dimethylamino)propoxy]-6-methoxyquinoline-3-carbonitrile?
4-[3-chloro-4-(1-ethyl-4,5-dimethylimidazol-2-yl)sulfanylanilino]-7-[3-(dimethylamino)propoxy]-6-methoxyquinoline-3-carbonitrile has a molecular weight of 565.14 g/mol, XLogP of 6.83, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-4-(1-ethyl-4,5-dimethylimidazol-2-yl)sulfanylanilino]-7-[3-(dimethylamino)propoxy]-6-methoxyquinoline-3-carbonitrile is sourced from PubChem (CID 25218804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).