4-(3-chloro-4-phenylsulfanylanilino)-7-[5-[(2-hydroxyethylamino)methyl]furan-2-yl]quinoline-3-carbonitrile

C29H23ClN4O2S — CID 23438327

IUPAC4-(3-chloro-4-phenylsulfanylanilino)-7-[5-[(2-hydroxyethylamino)methyl]furan-2-yl]quinoline-3-carbonitrile
SMILESN#Cc1cnc2cc(-c3ccc(CNCCO)o3)ccc2c1Nc1ccc(Sc2ccccc2)c(Cl)c1
InChIInChI=1S/C29H23ClN4O2S/c30-25-15-21(7-11-28(25)37-23-4-2-1-3-5-23)34-29-20(16-31)17-33-26-14-19(6-9-24(26)29)27-10-8-22(36-27)18-32-12-13-35/h1-11,14-15,17,32,35H,12-13,18H2,(H,33,34)
InChIKeyRHENNQSMFCNVAC-UHFFFAOYSA-N
MW527.05 g/mol
LogP7.00
Rot. Bonds9

About 4-(3-chloro-4-phenylsulfanylanilino)-7-[5-[(2-hydroxyethylamino)methyl]furan-2-yl]quinoline-3-carbonitrile

4-(3-chloro-4-phenylsulfanylanilino)-7-[5-[(2-hydroxyethylamino)methyl]furan-2-yl]quinoline-3-carbonitrile (PubChem CID 23438327) has the molecular formula C29H23ClN4O2S and a molecular weight of 527.05 g/mol. Its IUPAC name is 4-(3-chloro-4-phenylsulfanylanilino)-7-[5-[(2-hydroxyethylamino)methyl]furan-2-yl]quinoline-3-carbonitrile.

Molecular Properties

Compound Name4-(3-chloro-4-phenylsulfanylanilino)-7-[5-[(2-hydroxyethylamino)methyl]furan-2-yl]quinoline-3-carbonitrile
PubChem CID23438327
Molecular FormulaC29H23ClN4O2S
Molecular Weight527.05 g/mol
Exact Mass526.12
IUPAC Name4-(3-chloro-4-phenylsulfanylanilino)-7-[5-[(2-hydroxyethylamino)methyl]furan-2-yl]quinoline-3-carbonitrile
SMILESN#Cc1cnc2cc(-c3ccc(CNCCO)o3)ccc2c1Nc1ccc(Sc2ccccc2)c(Cl)c1
InChIInChI=1S/C29H23ClN4O2S/c30-25-15-21(7-11-28(25)37-23-4-2-1-3-5-23)34-29-20(16-31)17-33-26-14-19(6-9-24(26)29)27-10-8-22(36-27)18-32-12-13-35/h1-11,14-15,17,32,35H,12-13,18H2,(H,33,34)
InChIKeyRHENNQSMFCNVAC-UHFFFAOYSA-N
XLogP7.00
TPSA94.11 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.05
LogP ≤ 57.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-phenylsulfanylanilino)-7-[5-[(2-hydroxyethylamino)methyl]furan-2-yl]quinoline-3-carbonitrile?
The IUPAC name of 4-(3-chloro-4-phenylsulfanylanilino)-7-[5-[(2-hydroxyethylamino)methyl]furan-2-yl]quinoline-3-carbonitrile (CID 23438327) is 4-(3-chloro-4-phenylsulfanylanilino)-7-[5-[(2-hydroxyethylamino)methyl]furan-2-yl]quinoline-3-carbonitrile.
What is the SMILES notation for 4-(3-chloro-4-phenylsulfanylanilino)-7-[5-[(2-hydroxyethylamino)methyl]furan-2-yl]quinoline-3-carbonitrile?
The canonical SMILES for 4-(3-chloro-4-phenylsulfanylanilino)-7-[5-[(2-hydroxyethylamino)methyl]furan-2-yl]quinoline-3-carbonitrile is N#Cc1cnc2cc(-c3ccc(CNCCO)o3)ccc2c1Nc1ccc(Sc2ccccc2)c(Cl)c1.
What is the InChIKey of 4-(3-chloro-4-phenylsulfanylanilino)-7-[5-[(2-hydroxyethylamino)methyl]furan-2-yl]quinoline-3-carbonitrile?
The InChIKey is RHENNQSMFCNVAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23ClN4O2S/c30-25-15-21(7-11-28(25)37-23-4-2-1-3-5-23)34-29-20(16-31)17-33-26-14-19(6-9-24(26)29)27-10-8-22(36-27)18-32-12-13-35/h1-11,14-15,17,32,35H,12-13,18H2,(H,33,34).
What are the key properties of 4-(3-chloro-4-phenylsulfanylanilino)-7-[5-[(2-hydroxyethylamino)methyl]furan-2-yl]quinoline-3-carbonitrile?
4-(3-chloro-4-phenylsulfanylanilino)-7-[5-[(2-hydroxyethylamino)methyl]furan-2-yl]quinoline-3-carbonitrile has a molecular weight of 527.05 g/mol, XLogP of 7.00, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-phenylsulfanylanilino)-7-[5-[(2-hydroxyethylamino)methyl]furan-2-yl]quinoline-3-carbonitrile is sourced from PubChem (CID 23438327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).