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

C29H30ClN7S — CID 44588734

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

4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[(E)-3-(4-ethylpiperazin-1-yl)prop-1-enyl]quinoline-3-carbonitrile (PubChem CID 44588734) has the molecular formula C29H30ClN7S and a molecular weight of 544.13 g/mol. Its IUPAC name is 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[(E)-3-(4-ethylpiperazin-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-ethylpiperazin-1-yl)prop-1-enyl]quinoline-3-carbonitrile
• PubChem CID: 44588734
• Molecular Formula: C29H30ClN7S
• Molecular Weight: 544.13 g/mol
• Exact Mass: 543.20
• IUPAC Name: 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[(E)-3-(4-ethylpiperazin-1-yl)prop-1-enyl]quinoline-3-carbonitrile
• SMILES: CCN1CCN(C/C=C/c2ccc3c(Nc4ccc(Sc5nccn5C)c(Cl)c4)c(C#N)cnc3c2)CC1
• InChI: InChI=1S/C29H30ClN7S/c1-3-36-13-15-37(16-14-36)11-4-5-21-6-8-24-26(17-21)33-20-22(19-31)28(24)34-23-7-9-27(25(30)18-23)38-29-32-10-12-35(29)2/h4-10,12,17-18,20H,3,11,13-16H2,1-2H3,(H,33,34)/b5-4+
• InChIKey: UOBIZDUYULVHIL-SNAWJCMRSA-N
• XLogP: 6.04
• TPSA: 73.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.13
LogP ≤ 5	6.04
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-ethylpiperazin-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-ethylpiperazin-1-yl)prop-1-enyl]quinoline-3-carbonitrile (CID 44588734) is 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[(E)-3-(4-ethylpiperazin-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-ethylpiperazin-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-ethylpiperazin-1-yl)prop-1-enyl]quinoline-3-carbonitrile is CCN1CCN(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-ethylpiperazin-1-yl)prop-1-enyl]quinoline-3-carbonitrile?

The InChIKey is UOBIZDUYULVHIL-SNAWJCMRSA-N. The full InChI is InChI=1S/C29H30ClN7S/c1-3-36-13-15-37(16-14-36)11-4-5-21-6-8-24-26(17-21)33-20-22(19-31)28(24)34-23-7-9-27(25(30)18-23)38-29-32-10-12-35(29)2/h4-10,12,17-18,20H,3,11,13-16H2,1-2H3,(H,33,34)/b5-4+.

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

4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[(E)-3-(4-ethylpiperazin-1-yl)prop-1-enyl]quinoline-3-carbonitrile has a molecular weight of 544.13 g/mol, XLogP of 6.04, 8 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-ethylpiperazin-1-yl)prop-1-enyl]quinoline-3-carbonitrile is sourced from PubChem (CID 44588734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).