4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[(E)-3-morpholin-4-ylprop-1-enyl]quinoline-3-carbonitrile

C27H25ClN6OS — CID 44588761

IUPAC4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[(E)-3-morpholin-4-ylprop-1-enyl]quinoline-3-carbonitrile
SMILESCn1ccnc1Sc1ccc(Nc2c(C#N)cnc3cc(/C=C/CN4CCOCC4)ccc23)cc1Cl
InChIInChI=1S/C27H25ClN6OS/c1-33-10-8-30-27(33)36-25-7-5-21(16-23(25)28)32-26-20(17-29)18-31-24-15-19(4-6-22(24)26)3-2-9-34-11-13-35-14-12-34/h2-8,10,15-16,18H,9,11-14H2,1H3,(H,31,32)/b3-2+
InChIKeyKZDAIKQVGILBGU-NSCUHMNNSA-N
MW517.06 g/mol
LogP5.73
Rot. Bonds7

About 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[(E)-3-morpholin-4-ylprop-1-enyl]quinoline-3-carbonitrile

4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[(E)-3-morpholin-4-ylprop-1-enyl]quinoline-3-carbonitrile (PubChem CID 44588761) has the molecular formula C27H25ClN6OS and a molecular weight of 517.06 g/mol. Its IUPAC name is 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[(E)-3-morpholin-4-ylprop-1-enyl]quinoline-3-carbonitrile.

Molecular Properties

Compound Name4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[(E)-3-morpholin-4-ylprop-1-enyl]quinoline-3-carbonitrile
PubChem CID44588761
Molecular FormulaC27H25ClN6OS
Molecular Weight517.06 g/mol
Exact Mass516.15
IUPAC Name4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[(E)-3-morpholin-4-ylprop-1-enyl]quinoline-3-carbonitrile
SMILESCn1ccnc1Sc1ccc(Nc2c(C#N)cnc3cc(/C=C/CN4CCOCC4)ccc23)cc1Cl
InChIInChI=1S/C27H25ClN6OS/c1-33-10-8-30-27(33)36-25-7-5-21(16-23(25)28)32-26-20(17-29)18-31-24-15-19(4-6-22(24)26)3-2-9-34-11-13-35-14-12-34/h2-8,10,15-16,18H,9,11-14H2,1H3,(H,31,32)/b3-2+
InChIKeyKZDAIKQVGILBGU-NSCUHMNNSA-N
XLogP5.73
TPSA79.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.06
LogP ≤ 55.73
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]-7-[(E)-3-morpholin-4-ylprop-1-enyl]quinoline-3-carbonitrile?
The IUPAC name of 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[(E)-3-morpholin-4-ylprop-1-enyl]quinoline-3-carbonitrile (CID 44588761) is 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[(E)-3-morpholin-4-ylprop-1-enyl]quinoline-3-carbonitrile.
What is the SMILES notation for 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[(E)-3-morpholin-4-ylprop-1-enyl]quinoline-3-carbonitrile?
The canonical SMILES for 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[(E)-3-morpholin-4-ylprop-1-enyl]quinoline-3-carbonitrile is Cn1ccnc1Sc1ccc(Nc2c(C#N)cnc3cc(/C=C/CN4CCOCC4)ccc23)cc1Cl.
What is the InChIKey of 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[(E)-3-morpholin-4-ylprop-1-enyl]quinoline-3-carbonitrile?
The InChIKey is KZDAIKQVGILBGU-NSCUHMNNSA-N. The full InChI is InChI=1S/C27H25ClN6OS/c1-33-10-8-30-27(33)36-25-7-5-21(16-23(25)28)32-26-20(17-29)18-31-24-15-19(4-6-22(24)26)3-2-9-34-11-13-35-14-12-34/h2-8,10,15-16,18H,9,11-14H2,1H3,(H,31,32)/b3-2+.
What are the key properties of 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[(E)-3-morpholin-4-ylprop-1-enyl]quinoline-3-carbonitrile?
4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[(E)-3-morpholin-4-ylprop-1-enyl]quinoline-3-carbonitrile has a molecular weight of 517.06 g/mol, XLogP of 5.73, 7 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]-7-[(E)-3-morpholin-4-ylprop-1-enyl]quinoline-3-carbonitrile is sourced from PubChem (CID 44588761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).