4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]quinoline-3-carbonitrile

C20H14ClN5S — CID 91299551

IUPAC4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]quinoline-3-carbonitrile
SMILESCn1ccnc1Sc1ccc(Nc2c(C#N)cnc3ccccc23)cc1Cl
InChIInChI=1S/C20H14ClN5S/c1-26-9-8-23-20(26)27-18-7-6-14(10-16(18)21)25-19-13(11-22)12-24-17-5-3-2-4-15(17)19/h2-10,12H,1H3,(H,24,25)
InChIKeyJHPGXHQBFVYXMV-UHFFFAOYSA-N
MW391.89 g/mol
LogP5.39
Rot. Bonds4

About 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]quinoline-3-carbonitrile

4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]quinoline-3-carbonitrile (PubChem CID 91299551) has the molecular formula C20H14ClN5S and a molecular weight of 391.89 g/mol. Its IUPAC name is 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]quinoline-3-carbonitrile.

Molecular Properties

Compound Name4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]quinoline-3-carbonitrile
PubChem CID91299551
Molecular FormulaC20H14ClN5S
Molecular Weight391.89 g/mol
Exact Mass391.07
IUPAC Name4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]quinoline-3-carbonitrile
SMILESCn1ccnc1Sc1ccc(Nc2c(C#N)cnc3ccccc23)cc1Cl
InChIInChI=1S/C20H14ClN5S/c1-26-9-8-23-20(26)27-18-7-6-14(10-16(18)21)25-19-13(11-22)12-24-17-5-3-2-4-15(17)19/h2-10,12H,1H3,(H,24,25)
InChIKeyJHPGXHQBFVYXMV-UHFFFAOYSA-N
XLogP5.39
TPSA66.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.89
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-(2-chloroethoxy)-4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-fluoroquinoline-3-carbonitrile
CID 101452323
4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[4-[(2-hydroxyethylamino)methyl]phenyl]quinoline-3-carbonitrile
CID 23438192
4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[4-(piperazin-1-ylmethyl)phenyl]quinoline-3-carbonitrile
CID 23438154
4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]quinoline-3-carbonitrile
CID 23437895
4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[4-(morpholine-4-carbonyl)phenyl]quinoline-3-carbonitrile
CID 23438212
4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-piperidin-1-yl-6-(piperidin-1-ylmethoxy)quinoline-3-carbonitrile
CID 101452325
4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[4-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]quinoline-3-carbonitrile
CID 23438227
4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[5-(morpholin-4-ylmethyl)thiophen-3-yl]quinoline-3-carbonitrile
CID 23438055
4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[5-(piperidin-1-ylmethyl)thiophen-2-yl]quinoline-3-carbonitrile
CID 23438005
4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[3-(4-ethylpiperazin-1-yl)propoxy]-6-methoxyquinoline-3-carbonitrile
CID 25218822
4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-fluoro-6-(thiomorpholin-4-ylmethoxy)quinoline-3-carbonitrile
CID 101452329
4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-6-[(4-methylpiperazin-1-yl)methoxy]-7-pyrrolidin-1-ylquinoline-3-carbonitrile
CID 101452342

Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]quinoline-3-carbonitrile?
The IUPAC name of 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]quinoline-3-carbonitrile (CID 91299551) is 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]quinoline-3-carbonitrile.
What is the SMILES notation for 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]quinoline-3-carbonitrile?
The canonical SMILES for 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]quinoline-3-carbonitrile is Cn1ccnc1Sc1ccc(Nc2c(C#N)cnc3ccccc23)cc1Cl.
What is the InChIKey of 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]quinoline-3-carbonitrile?
The InChIKey is JHPGXHQBFVYXMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClN5S/c1-26-9-8-23-20(26)27-18-7-6-14(10-16(18)21)25-19-13(11-22)12-24-17-5-3-2-4-15(17)19/h2-10,12H,1H3,(H,24,25).
What are the key properties of 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]quinoline-3-carbonitrile?
4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]quinoline-3-carbonitrile has a molecular weight of 391.89 g/mol, XLogP of 5.39, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]quinoline-3-carbonitrile is sourced from PubChem (CID 91299551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).