4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[(E)-4-hydroxybut-1-enyl]-6-methoxyquinoline-3-carbonitrile

C25H22ClN5O2S — CID 44588714

IUPAC4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[(E)-4-hydroxybut-1-enyl]-6-methoxyquinoline-3-carbonitrile
SMILESCOc1cc2c(Nc3ccc(Sc4nccn4C)c(Cl)c3)c(C#N)cnc2cc1/C=C/CCO
InChIInChI=1S/C25H22ClN5O2S/c1-31-9-8-28-25(31)34-23-7-6-18(12-20(23)26)30-24-17(14-27)15-29-21-11-16(5-3-4-10-32)22(33-2)13-19(21)24/h3,5-9,11-13,15,32H,4,10H2,1-2H3,(H,29,30)/b5-3+
InChIKeyJHSZPNHCJKIYES-HWKANZROSA-N
MW492.00 g/mol
LogP5.79
Rot. Bonds8

About 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[(E)-4-hydroxybut-1-enyl]-6-methoxyquinoline-3-carbonitrile

4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[(E)-4-hydroxybut-1-enyl]-6-methoxyquinoline-3-carbonitrile (PubChem CID 44588714) has the molecular formula C25H22ClN5O2S and a molecular weight of 492.00 g/mol. Its IUPAC name is 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[(E)-4-hydroxybut-1-enyl]-6-methoxyquinoline-3-carbonitrile.

Molecular Properties

Compound Name4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[(E)-4-hydroxybut-1-enyl]-6-methoxyquinoline-3-carbonitrile
PubChem CID44588714
Molecular FormulaC25H22ClN5O2S
Molecular Weight492.00 g/mol
Exact Mass491.12
IUPAC Name4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[(E)-4-hydroxybut-1-enyl]-6-methoxyquinoline-3-carbonitrile
SMILESCOc1cc2c(Nc3ccc(Sc4nccn4C)c(Cl)c3)c(C#N)cnc2cc1/C=C/CCO
InChIInChI=1S/C25H22ClN5O2S/c1-31-9-8-28-25(31)34-23-7-6-18(12-20(23)26)30-24-17(14-27)15-29-21-11-16(5-3-4-10-32)22(33-2)13-19(21)24/h3,5-9,11-13,15,32H,4,10H2,1-2H3,(H,29,30)/b5-3+
InChIKeyJHSZPNHCJKIYES-HWKANZROSA-N
XLogP5.79
TPSA95.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.00
LogP ≤ 55.79
H-Bond Donors ≤ 52
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-hydroxybut-1-enyl]-6-methoxyquinoline-3-carbonitrile?
The IUPAC name of 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[(E)-4-hydroxybut-1-enyl]-6-methoxyquinoline-3-carbonitrile (CID 44588714) is 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[(E)-4-hydroxybut-1-enyl]-6-methoxyquinoline-3-carbonitrile.
What is the SMILES notation for 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[(E)-4-hydroxybut-1-enyl]-6-methoxyquinoline-3-carbonitrile?
The canonical SMILES for 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[(E)-4-hydroxybut-1-enyl]-6-methoxyquinoline-3-carbonitrile is COc1cc2c(Nc3ccc(Sc4nccn4C)c(Cl)c3)c(C#N)cnc2cc1/C=C/CCO.
What is the InChIKey of 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[(E)-4-hydroxybut-1-enyl]-6-methoxyquinoline-3-carbonitrile?
The InChIKey is JHSZPNHCJKIYES-HWKANZROSA-N. The full InChI is InChI=1S/C25H22ClN5O2S/c1-31-9-8-28-25(31)34-23-7-6-18(12-20(23)26)30-24-17(14-27)15-29-21-11-16(5-3-4-10-32)22(33-2)13-19(21)24/h3,5-9,11-13,15,32H,4,10H2,1-2H3,(H,29,30)/b5-3+.
What are the key properties of 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[(E)-4-hydroxybut-1-enyl]-6-methoxyquinoline-3-carbonitrile?
4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[(E)-4-hydroxybut-1-enyl]-6-methoxyquinoline-3-carbonitrile has a molecular weight of 492.00 g/mol, XLogP of 5.79, 8 rotatable bonds, 2 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-hydroxybut-1-enyl]-6-methoxyquinoline-3-carbonitrile is sourced from PubChem (CID 44588714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).