4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[4-(oxan-2-yloxy)but-1-enyl]quinoline-3-carbonitrile

C29H28ClN5O2S — CID 68908363

IUPAC4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[4-(oxan-2-yloxy)but-1-enyl]quinoline-3-carbonitrile
SMILESCn1ccnc1Sc1ccc(Nc2c(C#N)cnc3cc(C=CCCOC4CCCCO4)ccc23)cc1Cl
InChIInChI=1S/C29H28ClN5O2S/c1-35-13-12-32-29(35)38-26-11-9-22(17-24(26)30)34-28-21(18-31)19-33-25-16-20(8-10-23(25)28)6-2-4-14-36-27-7-3-5-15-37-27/h2,6,8-13,16-17,19,27H,3-5,7,14-15H2,1H3,(H,33,34)
InChIKeyASVHQPYYOQEWRZ-UHFFFAOYSA-N
MW546.10 g/mol
LogP7.33
Rot. Bonds9

About 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[4-(oxan-2-yloxy)but-1-enyl]quinoline-3-carbonitrile

4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[4-(oxan-2-yloxy)but-1-enyl]quinoline-3-carbonitrile (PubChem CID 68908363) has the molecular formula C29H28ClN5O2S and a molecular weight of 546.10 g/mol. Its IUPAC name is 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[4-(oxan-2-yloxy)but-1-enyl]quinoline-3-carbonitrile.

Molecular Properties

Compound Name4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[4-(oxan-2-yloxy)but-1-enyl]quinoline-3-carbonitrile
PubChem CID68908363
Molecular FormulaC29H28ClN5O2S
Molecular Weight546.10 g/mol
Exact Mass545.17
IUPAC Name4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[4-(oxan-2-yloxy)but-1-enyl]quinoline-3-carbonitrile
SMILESCn1ccnc1Sc1ccc(Nc2c(C#N)cnc3cc(C=CCCOC4CCCCO4)ccc23)cc1Cl
InChIInChI=1S/C29H28ClN5O2S/c1-35-13-12-32-29(35)38-26-11-9-22(17-24(26)30)34-28-21(18-31)19-33-25-16-20(8-10-23(25)28)6-2-4-14-36-27-7-3-5-15-37-27/h2,6,8-13,16-17,19,27H,3-5,7,14-15H2,1H3,(H,33,34)
InChIKeyASVHQPYYOQEWRZ-UHFFFAOYSA-N
XLogP7.33
TPSA84.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.10
LogP ≤ 57.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[4-(oxan-2-yloxy)but-1-enyl]quinoline-3-carbonitrile?
The IUPAC name of 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[4-(oxan-2-yloxy)but-1-enyl]quinoline-3-carbonitrile (CID 68908363) is 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[4-(oxan-2-yloxy)but-1-enyl]quinoline-3-carbonitrile.
What is the SMILES notation for 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[4-(oxan-2-yloxy)but-1-enyl]quinoline-3-carbonitrile?
The canonical SMILES for 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[4-(oxan-2-yloxy)but-1-enyl]quinoline-3-carbonitrile is Cn1ccnc1Sc1ccc(Nc2c(C#N)cnc3cc(C=CCCOC4CCCCO4)ccc23)cc1Cl.
What is the InChIKey of 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[4-(oxan-2-yloxy)but-1-enyl]quinoline-3-carbonitrile?
The InChIKey is ASVHQPYYOQEWRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClN5O2S/c1-35-13-12-32-29(35)38-26-11-9-22(17-24(26)30)34-28-21(18-31)19-33-25-16-20(8-10-23(25)28)6-2-4-14-36-27-7-3-5-15-37-27/h2,6,8-13,16-17,19,27H,3-5,7,14-15H2,1H3,(H,33,34).
What are the key properties of 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[4-(oxan-2-yloxy)but-1-enyl]quinoline-3-carbonitrile?
4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[4-(oxan-2-yloxy)but-1-enyl]quinoline-3-carbonitrile has a molecular weight of 546.10 g/mol, XLogP of 7.33, 9 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-[4-(oxan-2-yloxy)but-1-enyl]quinoline-3-carbonitrile is sourced from PubChem (CID 68908363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).