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

C27H25ClN6S — CID 44588732

IUPAC4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[(E)-3-pyrrolidin-1-ylprop-1-enyl]quinoline-3-carbonitrile
SMILESCn1ccnc1Sc1ccc(Nc2c(C#N)cnc3cc(/C=C/CN4CCCC4)ccc23)cc1Cl
InChIInChI=1S/C27H25ClN6S/c1-33-14-10-30-27(33)35-25-9-7-21(16-23(25)28)32-26-20(17-29)18-31-24-15-19(6-8-22(24)26)5-4-13-34-11-2-3-12-34/h4-10,14-16,18H,2-3,11-13H2,1H3,(H,31,32)/b5-4+
InChIKeyKJIKEFFIRMLEEQ-SNAWJCMRSA-N
MW501.06 g/mol
LogP6.50
Rot. Bonds7

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

4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[(E)-3-pyrrolidin-1-ylprop-1-enyl]quinoline-3-carbonitrile (PubChem CID 44588732) has the molecular formula C27H25ClN6S and a molecular weight of 501.06 g/mol. Its IUPAC name is 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[(E)-3-pyrrolidin-1-ylprop-1-enyl]quinoline-3-carbonitrile.

Molecular Properties

Compound Name4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[(E)-3-pyrrolidin-1-ylprop-1-enyl]quinoline-3-carbonitrile
PubChem CID44588732
Molecular FormulaC27H25ClN6S
Molecular Weight501.06 g/mol
Exact Mass500.15
IUPAC Name4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[(E)-3-pyrrolidin-1-ylprop-1-enyl]quinoline-3-carbonitrile
SMILESCn1ccnc1Sc1ccc(Nc2c(C#N)cnc3cc(/C=C/CN4CCCC4)ccc23)cc1Cl
InChIInChI=1S/C27H25ClN6S/c1-33-14-10-30-27(33)35-25-9-7-21(16-23(25)28)32-26-20(17-29)18-31-24-15-19(6-8-22(24)26)5-4-13-34-11-2-3-12-34/h4-10,14-16,18H,2-3,11-13H2,1H3,(H,31,32)/b5-4+
InChIKeyKJIKEFFIRMLEEQ-SNAWJCMRSA-N
XLogP6.50
TPSA69.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.06
LogP ≤ 56.50
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)-3-pyrrolidin-1-ylprop-1-enyl]quinoline-3-carbonitrile?
The IUPAC name of 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[(E)-3-pyrrolidin-1-ylprop-1-enyl]quinoline-3-carbonitrile (CID 44588732) is 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[(E)-3-pyrrolidin-1-ylprop-1-enyl]quinoline-3-carbonitrile.
What is the SMILES notation for 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[(E)-3-pyrrolidin-1-ylprop-1-enyl]quinoline-3-carbonitrile?
The canonical SMILES for 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[(E)-3-pyrrolidin-1-ylprop-1-enyl]quinoline-3-carbonitrile is Cn1ccnc1Sc1ccc(Nc2c(C#N)cnc3cc(/C=C/CN4CCCC4)ccc23)cc1Cl.
What is the InChIKey of 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[(E)-3-pyrrolidin-1-ylprop-1-enyl]quinoline-3-carbonitrile?
The InChIKey is KJIKEFFIRMLEEQ-SNAWJCMRSA-N. The full InChI is InChI=1S/C27H25ClN6S/c1-33-14-10-30-27(33)35-25-9-7-21(16-23(25)28)32-26-20(17-29)18-31-24-15-19(6-8-22(24)26)5-4-13-34-11-2-3-12-34/h4-10,14-16,18H,2-3,11-13H2,1H3,(H,31,32)/b5-4+.
What are the key properties of 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[(E)-3-pyrrolidin-1-ylprop-1-enyl]quinoline-3-carbonitrile?
4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[(E)-3-pyrrolidin-1-ylprop-1-enyl]quinoline-3-carbonitrile has a molecular weight of 501.06 g/mol, XLogP of 6.50, 7 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)-3-pyrrolidin-1-ylprop-1-enyl]quinoline-3-carbonitrile is sourced from PubChem (CID 44588732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).