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

C30H32ClN7S — CID 25211064

IUPAC4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[(E)-4-(4-ethylpiperazin-1-yl)but-1-enyl]quinoline-3-carbonitrile
SMILESCCN1CCN(CC/C=C/c2ccc3c(Nc4ccc(Sc5nccn5C)c(Cl)c4)c(C#N)cnc3c2)CC1
InChIInChI=1S/C30H32ClN7S/c1-3-37-14-16-38(17-15-37)12-5-4-6-22-7-9-25-27(18-22)34-21-23(20-32)29(25)35-24-8-10-28(26(31)19-24)39-30-33-11-13-36(30)2/h4,6-11,13,18-19,21H,3,5,12,14-17H2,1-2H3,(H,34,35)/b6-4+
InChIKeyOYAMULIHRWEUAR-GQCTYLIASA-N
MW558.16 g/mol
LogP6.43
Rot. Bonds9

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

4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[(E)-4-(4-ethylpiperazin-1-yl)but-1-enyl]quinoline-3-carbonitrile (PubChem CID 25211064) has the molecular formula C30H32ClN7S and a molecular weight of 558.16 g/mol. Its IUPAC name is 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[(E)-4-(4-ethylpiperazin-1-yl)but-1-enyl]quinoline-3-carbonitrile.

Molecular Properties

Compound Name4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[(E)-4-(4-ethylpiperazin-1-yl)but-1-enyl]quinoline-3-carbonitrile
PubChem CID25211064
Molecular FormulaC30H32ClN7S
Molecular Weight558.16 g/mol
Exact Mass557.21
IUPAC Name4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[(E)-4-(4-ethylpiperazin-1-yl)but-1-enyl]quinoline-3-carbonitrile
SMILESCCN1CCN(CC/C=C/c2ccc3c(Nc4ccc(Sc5nccn5C)c(Cl)c4)c(C#N)cnc3c2)CC1
InChIInChI=1S/C30H32ClN7S/c1-3-37-14-16-38(17-15-37)12-5-4-6-22-7-9-25-27(18-22)34-21-23(20-32)29(25)35-24-8-10-28(26(31)19-24)39-30-33-11-13-36(30)2/h4,6-11,13,18-19,21H,3,5,12,14-17H2,1-2H3,(H,34,35)/b6-4+
InChIKeyOYAMULIHRWEUAR-GQCTYLIASA-N
XLogP6.43
TPSA73.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.16
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[(E)-4-(4-ethylpiperazin-1-yl)but-1-enyl]quinoline-3-carbonitrile?
The IUPAC name of 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[(E)-4-(4-ethylpiperazin-1-yl)but-1-enyl]quinoline-3-carbonitrile (CID 25211064) is 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[(E)-4-(4-ethylpiperazin-1-yl)but-1-enyl]quinoline-3-carbonitrile.
What is the SMILES notation for 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[(E)-4-(4-ethylpiperazin-1-yl)but-1-enyl]quinoline-3-carbonitrile?
The canonical SMILES for 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[(E)-4-(4-ethylpiperazin-1-yl)but-1-enyl]quinoline-3-carbonitrile is CCN1CCN(CC/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)-4-(4-ethylpiperazin-1-yl)but-1-enyl]quinoline-3-carbonitrile?
The InChIKey is OYAMULIHRWEUAR-GQCTYLIASA-N. The full InChI is InChI=1S/C30H32ClN7S/c1-3-37-14-16-38(17-15-37)12-5-4-6-22-7-9-25-27(18-22)34-21-23(20-32)29(25)35-24-8-10-28(26(31)19-24)39-30-33-11-13-36(30)2/h4,6-11,13,18-19,21H,3,5,12,14-17H2,1-2H3,(H,34,35)/b6-4+.
What are the key properties of 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[(E)-4-(4-ethylpiperazin-1-yl)but-1-enyl]quinoline-3-carbonitrile?
4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[(E)-4-(4-ethylpiperazin-1-yl)but-1-enyl]quinoline-3-carbonitrile has a molecular weight of 558.16 g/mol, XLogP of 6.43, 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-[(E)-4-(4-ethylpiperazin-1-yl)but-1-enyl]quinoline-3-carbonitrile is sourced from PubChem (CID 25211064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).