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

C23H18ClN5OS — CID 44588712

IUPAC4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[(E)-3-hydroxyprop-1-enyl]quinoline-3-carbonitrile
SMILESCn1ccnc1Sc1ccc(Nc2c(C#N)cnc3cc(/C=C/CO)ccc23)cc1Cl
InChIInChI=1S/C23H18ClN5OS/c1-29-9-8-26-23(29)31-21-7-5-17(12-19(21)24)28-22-16(13-25)14-27-20-11-15(3-2-10-30)4-6-18(20)22/h2-9,11-12,14,30H,10H2,1H3,(H,27,28)/b3-2+
InChIKeyNWGABBLZOUJPIL-NSCUHMNNSA-N
MW447.95 g/mol
LogP5.39
Rot. Bonds6

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

4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[(E)-3-hydroxyprop-1-enyl]quinoline-3-carbonitrile (PubChem CID 44588712) has the molecular formula C23H18ClN5OS and a molecular weight of 447.95 g/mol. Its IUPAC name is 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[(E)-3-hydroxyprop-1-enyl]quinoline-3-carbonitrile.

Molecular Properties

Compound Name4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[(E)-3-hydroxyprop-1-enyl]quinoline-3-carbonitrile
PubChem CID44588712
Molecular FormulaC23H18ClN5OS
Molecular Weight447.95 g/mol
Exact Mass447.09
IUPAC Name4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[(E)-3-hydroxyprop-1-enyl]quinoline-3-carbonitrile
SMILESCn1ccnc1Sc1ccc(Nc2c(C#N)cnc3cc(/C=C/CO)ccc23)cc1Cl
InChIInChI=1S/C23H18ClN5OS/c1-29-9-8-26-23(29)31-21-7-5-17(12-19(21)24)28-22-16(13-25)14-27-20-11-15(3-2-10-30)4-6-18(20)22/h2-9,11-12,14,30H,10H2,1H3,(H,27,28)/b3-2+
InChIKeyNWGABBLZOUJPIL-NSCUHMNNSA-N
XLogP5.39
TPSA86.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.95
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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-hydroxyprop-1-enyl]quinoline-3-carbonitrile?
The IUPAC name of 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[(E)-3-hydroxyprop-1-enyl]quinoline-3-carbonitrile (CID 44588712) is 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[(E)-3-hydroxyprop-1-enyl]quinoline-3-carbonitrile.
What is the SMILES notation for 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[(E)-3-hydroxyprop-1-enyl]quinoline-3-carbonitrile?
The canonical SMILES for 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[(E)-3-hydroxyprop-1-enyl]quinoline-3-carbonitrile is Cn1ccnc1Sc1ccc(Nc2c(C#N)cnc3cc(/C=C/CO)ccc23)cc1Cl.
What is the InChIKey of 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[(E)-3-hydroxyprop-1-enyl]quinoline-3-carbonitrile?
The InChIKey is NWGABBLZOUJPIL-NSCUHMNNSA-N. The full InChI is InChI=1S/C23H18ClN5OS/c1-29-9-8-26-23(29)31-21-7-5-17(12-19(21)24)28-22-16(13-25)14-27-20-11-15(3-2-10-30)4-6-18(20)22/h2-9,11-12,14,30H,10H2,1H3,(H,27,28)/b3-2+.
What are the key properties of 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[(E)-3-hydroxyprop-1-enyl]quinoline-3-carbonitrile?
4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[(E)-3-hydroxyprop-1-enyl]quinoline-3-carbonitrile has a molecular weight of 447.95 g/mol, XLogP of 5.39, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[(E)-3-hydroxyprop-1-enyl]quinoline-3-carbonitrile is sourced from PubChem (CID 44588712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).