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

C28H28ClN7S — CID 44588733

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

4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[(E)-3-(4-methylpiperazin-1-yl)prop-1-enyl]quinoline-3-carbonitrile (PubChem CID 44588733) has the molecular formula C28H28ClN7S and a molecular weight of 530.10 g/mol. Its IUPAC name is 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[(E)-3-(4-methylpiperazin-1-yl)prop-1-enyl]quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[(E)-3-(4-methylpiperazin-1-yl)prop-1-enyl]quinoline-3-carbonitrile
• PubChem CID: 44588733
• Molecular Formula: C28H28ClN7S
• Molecular Weight: 530.10 g/mol
• Exact Mass: 529.18
• IUPAC Name: 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[(E)-3-(4-methylpiperazin-1-yl)prop-1-enyl]quinoline-3-carbonitrile
• SMILES: CN1CCN(C/C=C/c2ccc3c(Nc4ccc(Sc5nccn5C)c(Cl)c4)c(C#N)cnc3c2)CC1
• InChI: InChI=1S/C28H28ClN7S/c1-34-12-14-36(15-13-34)10-3-4-20-5-7-23-25(16-20)32-19-21(18-30)27(23)33-22-6-8-26(24(29)17-22)37-28-31-9-11-35(28)2/h3-9,11,16-17,19H,10,12-15H2,1-2H3,(H,32,33)/b4-3+
• InChIKey: BRMIOYQVOPIYKU-ONEGZZNKSA-N
• XLogP: 5.65
• TPSA: 73.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.10
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[(E)-3-(4-methylpiperazin-1-yl)prop-1-enyl]quinoline-3-carbonitrile?

The IUPAC name of 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[(E)-3-(4-methylpiperazin-1-yl)prop-1-enyl]quinoline-3-carbonitrile (CID 44588733) is 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[(E)-3-(4-methylpiperazin-1-yl)prop-1-enyl]quinoline-3-carbonitrile.

What is the SMILES notation for 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[(E)-3-(4-methylpiperazin-1-yl)prop-1-enyl]quinoline-3-carbonitrile?

The canonical SMILES for 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[(E)-3-(4-methylpiperazin-1-yl)prop-1-enyl]quinoline-3-carbonitrile is CN1CCN(C/C=C/c2ccc3c(Nc4ccc(Sc5nccn5C)c(Cl)c4)c(C#N)cnc3c2)CC1.

What is the InChIKey of 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[(E)-3-(4-methylpiperazin-1-yl)prop-1-enyl]quinoline-3-carbonitrile?

The InChIKey is BRMIOYQVOPIYKU-ONEGZZNKSA-N. The full InChI is InChI=1S/C28H28ClN7S/c1-34-12-14-36(15-13-34)10-3-4-20-5-7-23-25(16-20)32-19-21(18-30)27(23)33-22-6-8-26(24(29)17-22)37-28-31-9-11-35(28)2/h3-9,11,16-17,19H,10,12-15H2,1-2H3,(H,32,33)/b4-3+.

What are the key properties of 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[(E)-3-(4-methylpiperazin-1-yl)prop-1-enyl]quinoline-3-carbonitrile?

4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[(E)-3-(4-methylpiperazin-1-yl)prop-1-enyl]quinoline-3-carbonitrile has a molecular weight of 530.10 g/mol, XLogP of 5.65, 7 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-[(E)-3-(4-methylpiperazin-1-yl)prop-1-enyl]quinoline-3-carbonitrile is sourced from PubChem (CID 44588733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).