4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinoline-3-carbonitrile

C28H29ClN6O2S — CID 25218823

IUPAC4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinoline-3-carbonitrile
SMILESCOc1cc2c(Nc3ccc(Sc4nccn4C)c(Cl)c3)c(C#N)cnc2cc1OCCCN1CCCC1
InChIInChI=1S/C28H29ClN6O2S/c1-34-12-8-31-28(34)38-26-7-6-20(14-22(26)29)33-27-19(17-30)18-32-23-16-25(24(36-2)15-21(23)27)37-13-5-11-35-9-3-4-10-35/h6-8,12,14-16,18H,3-5,9-11,13H2,1-2H3,(H,32,33)
InChIKeyYHAJJCOJWJKFSB-UHFFFAOYSA-N
MW549.10 g/mol
LogP6.26
Rot. Bonds10

About 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinoline-3-carbonitrile

4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinoline-3-carbonitrile (PubChem CID 25218823) has the molecular formula C28H29ClN6O2S and a molecular weight of 549.10 g/mol. Its IUPAC name is 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinoline-3-carbonitrile.

Molecular Properties

Compound Name4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinoline-3-carbonitrile
PubChem CID25218823
Molecular FormulaC28H29ClN6O2S
Molecular Weight549.10 g/mol
Exact Mass548.18
IUPAC Name4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinoline-3-carbonitrile
SMILESCOc1cc2c(Nc3ccc(Sc4nccn4C)c(Cl)c3)c(C#N)cnc2cc1OCCCN1CCCC1
InChIInChI=1S/C28H29ClN6O2S/c1-34-12-8-31-28(34)38-26-7-6-20(14-22(26)29)33-27-19(17-30)18-32-23-16-25(24(36-2)15-21(23)27)37-13-5-11-35-9-3-4-10-35/h6-8,12,14-16,18H,3-5,9-11,13H2,1-2H3,(H,32,33)
InChIKeyYHAJJCOJWJKFSB-UHFFFAOYSA-N
XLogP6.26
TPSA88.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.10
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinoline-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinoline-3-carbonitrile?
The IUPAC name of 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinoline-3-carbonitrile (CID 25218823) is 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinoline-3-carbonitrile.
What is the SMILES notation for 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinoline-3-carbonitrile?
The canonical SMILES for 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinoline-3-carbonitrile is COc1cc2c(Nc3ccc(Sc4nccn4C)c(Cl)c3)c(C#N)cnc2cc1OCCCN1CCCC1.
What is the InChIKey of 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinoline-3-carbonitrile?
The InChIKey is YHAJJCOJWJKFSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN6O2S/c1-34-12-8-31-28(34)38-26-7-6-20(14-22(26)29)33-27-19(17-30)18-32-23-16-25(24(36-2)15-21(23)27)37-13-5-11-35-9-3-4-10-35/h6-8,12,14-16,18H,3-5,9-11,13H2,1-2H3,(H,32,33).
What are the key properties of 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinoline-3-carbonitrile?
4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinoline-3-carbonitrile has a molecular weight of 549.10 g/mol, XLogP of 6.26, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinoline-3-carbonitrile is sourced from PubChem (CID 25218823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).