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

C28H27ClN6S — CID 44588762

IUPAC4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[(E)-4-pyrrolidin-1-ylbut-1-enyl]quinoline-3-carbonitrile
SMILESCn1ccnc1Sc1ccc(Nc2c(C#N)cnc3cc(/C=C/CCN4CCCC4)ccc23)cc1Cl
InChIInChI=1S/C28H27ClN6S/c1-34-15-11-31-28(34)36-26-10-8-22(17-24(26)29)33-27-21(18-30)19-32-25-16-20(7-9-23(25)27)6-2-3-12-35-13-4-5-14-35/h2,6-11,15-17,19H,3-5,12-14H2,1H3,(H,32,33)/b6-2+
InChIKeyGRHOYOOWROAODJ-QHHAFSJGSA-N
MW515.09 g/mol
LogP6.89
Rot. Bonds8

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

4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[(E)-4-pyrrolidin-1-ylbut-1-enyl]quinoline-3-carbonitrile (PubChem CID 44588762) has the molecular formula C28H27ClN6S and a molecular weight of 515.09 g/mol. Its IUPAC name is 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[(E)-4-pyrrolidin-1-ylbut-1-enyl]quinoline-3-carbonitrile.

Molecular Properties

Compound Name4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[(E)-4-pyrrolidin-1-ylbut-1-enyl]quinoline-3-carbonitrile
PubChem CID44588762
Molecular FormulaC28H27ClN6S
Molecular Weight515.09 g/mol
Exact Mass514.17
IUPAC Name4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[(E)-4-pyrrolidin-1-ylbut-1-enyl]quinoline-3-carbonitrile
SMILESCn1ccnc1Sc1ccc(Nc2c(C#N)cnc3cc(/C=C/CCN4CCCC4)ccc23)cc1Cl
InChIInChI=1S/C28H27ClN6S/c1-34-15-11-31-28(34)36-26-10-8-22(17-24(26)29)33-27-21(18-30)19-32-25-16-20(7-9-23(25)27)6-2-3-12-35-13-4-5-14-35/h2,6-11,15-17,19H,3-5,12-14H2,1H3,(H,32,33)/b6-2+
InChIKeyGRHOYOOWROAODJ-QHHAFSJGSA-N
XLogP6.89
TPSA69.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.09
LogP ≤ 56.89
H-Bond Donors ≤ 51
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)-4-pyrrolidin-1-ylbut-1-enyl]quinoline-3-carbonitrile?
The IUPAC name of 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[(E)-4-pyrrolidin-1-ylbut-1-enyl]quinoline-3-carbonitrile (CID 44588762) is 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[(E)-4-pyrrolidin-1-ylbut-1-enyl]quinoline-3-carbonitrile.
What is the SMILES notation for 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[(E)-4-pyrrolidin-1-ylbut-1-enyl]quinoline-3-carbonitrile?
The canonical SMILES for 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[(E)-4-pyrrolidin-1-ylbut-1-enyl]quinoline-3-carbonitrile is Cn1ccnc1Sc1ccc(Nc2c(C#N)cnc3cc(/C=C/CCN4CCCC4)ccc23)cc1Cl.
What is the InChIKey of 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[(E)-4-pyrrolidin-1-ylbut-1-enyl]quinoline-3-carbonitrile?
The InChIKey is GRHOYOOWROAODJ-QHHAFSJGSA-N. The full InChI is InChI=1S/C28H27ClN6S/c1-34-15-11-31-28(34)36-26-10-8-22(17-24(26)29)33-27-21(18-30)19-32-25-16-20(7-9-23(25)27)6-2-3-12-35-13-4-5-14-35/h2,6-11,15-17,19H,3-5,12-14H2,1H3,(H,32,33)/b6-2+.
What are the key properties of 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[(E)-4-pyrrolidin-1-ylbut-1-enyl]quinoline-3-carbonitrile?
4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[(E)-4-pyrrolidin-1-ylbut-1-enyl]quinoline-3-carbonitrile has a molecular weight of 515.09 g/mol, XLogP of 6.89, 8 rotatable bonds, 1 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)-4-pyrrolidin-1-ylbut-1-enyl]quinoline-3-carbonitrile is sourced from PubChem (CID 44588762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).