4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-6,7-dimethoxyquinoline-3-carbonitrile

C22H18ClN5O2S — CID 10297734

IUPAC4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-6,7-dimethoxyquinoline-3-carbonitrile
SMILESCOc1cc2ncc(C#N)c(Nc3ccc(Sc4nccn4C)c(Cl)c3)c2cc1OC
InChIInChI=1S/C22H18ClN5O2S/c1-28-7-6-25-22(28)31-20-5-4-14(8-16(20)23)27-21-13(11-24)12-26-17-10-19(30-3)18(29-2)9-15(17)21/h4-10,12H,1-3H3,(H,26,27)
InChIKeyZPEPSYOVJOCFBL-UHFFFAOYSA-N
MW451.94 g/mol
LogP5.41
Rot. Bonds6

About 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-6,7-dimethoxyquinoline-3-carbonitrile

4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-6,7-dimethoxyquinoline-3-carbonitrile (PubChem CID 10297734) has the molecular formula C22H18ClN5O2S and a molecular weight of 451.94 g/mol. Its IUPAC name is 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-6,7-dimethoxyquinoline-3-carbonitrile.

Molecular Properties

Compound Name4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-6,7-dimethoxyquinoline-3-carbonitrile
PubChem CID10297734
Molecular FormulaC22H18ClN5O2S
Molecular Weight451.94 g/mol
Exact Mass451.09
IUPAC Name4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-6,7-dimethoxyquinoline-3-carbonitrile
SMILESCOc1cc2ncc(C#N)c(Nc3ccc(Sc4nccn4C)c(Cl)c3)c2cc1OC
InChIInChI=1S/C22H18ClN5O2S/c1-28-7-6-25-22(28)31-20-5-4-14(8-16(20)23)27-21-13(11-24)12-26-17-10-19(30-3)18(29-2)9-15(17)21/h4-10,12H,1-3H3,(H,26,27)
InChIKeyZPEPSYOVJOCFBL-UHFFFAOYSA-N
XLogP5.41
TPSA84.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.94
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-6,7-dimethoxyquinoline-3-carbonitrile?
The IUPAC name of 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-6,7-dimethoxyquinoline-3-carbonitrile (CID 10297734) is 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-6,7-dimethoxyquinoline-3-carbonitrile.
What is the SMILES notation for 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-6,7-dimethoxyquinoline-3-carbonitrile?
The canonical SMILES for 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-6,7-dimethoxyquinoline-3-carbonitrile is COc1cc2ncc(C#N)c(Nc3ccc(Sc4nccn4C)c(Cl)c3)c2cc1OC.
What is the InChIKey of 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-6,7-dimethoxyquinoline-3-carbonitrile?
The InChIKey is ZPEPSYOVJOCFBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN5O2S/c1-28-7-6-25-22(28)31-20-5-4-14(8-16(20)23)27-21-13(11-24)12-26-17-10-19(30-3)18(29-2)9-15(17)21/h4-10,12H,1-3H3,(H,26,27).
What are the key properties of 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-6,7-dimethoxyquinoline-3-carbonitrile?
4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-6,7-dimethoxyquinoline-3-carbonitrile has a molecular weight of 451.94 g/mol, XLogP of 5.41, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-6,7-dimethoxyquinoline-3-carbonitrile is sourced from PubChem (CID 10297734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).