ethyl 7-chloro-4-(4-chlorophenyl)sulfanyl-6-fluoroquinoline-3-carboxylate

C18H12Cl2FNO2S — CID 633872

IUPACethyl 7-chloro-4-(4-chlorophenyl)sulfanyl-6-fluoroquinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2cc(Cl)c(F)cc2c1Sc1ccc(Cl)cc1
InChIInChI=1S/C18H12Cl2FNO2S/c1-2-24-18(23)13-9-22-16-8-14(20)15(21)7-12(16)17(13)25-11-5-3-10(19)4-6-11/h3-9H,2H2,1H3
InChIKeyCFIZLLOUTZQEGH-UHFFFAOYSA-N
MW396.27 g/mol
LogP6.01
Rot. Bonds4

About ethyl 7-chloro-4-(4-chlorophenyl)sulfanyl-6-fluoroquinoline-3-carboxylate

ethyl 7-chloro-4-(4-chlorophenyl)sulfanyl-6-fluoroquinoline-3-carboxylate (PubChem CID 633872) has the molecular formula C18H12Cl2FNO2S and a molecular weight of 396.27 g/mol. Its IUPAC name is ethyl 7-chloro-4-(4-chlorophenyl)sulfanyl-6-fluoroquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-chloro-4-(4-chlorophenyl)sulfanyl-6-fluoroquinoline-3-carboxylate
PubChem CID633872
Molecular FormulaC18H12Cl2FNO2S
Molecular Weight396.27 g/mol
Exact Mass394.99
IUPAC Nameethyl 7-chloro-4-(4-chlorophenyl)sulfanyl-6-fluoroquinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2cc(Cl)c(F)cc2c1Sc1ccc(Cl)cc1
InChIInChI=1S/C18H12Cl2FNO2S/c1-2-24-18(23)13-9-22-16-8-14(20)15(21)7-12(16)17(13)25-11-5-3-10(19)4-6-11/h3-9H,2H2,1H3
InChIKeyCFIZLLOUTZQEGH-UHFFFAOYSA-N
XLogP6.01
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.27
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-chloro-4-(4-chlorophenyl)sulfanyl-6-fluoroquinoline-3-carboxylate?
The IUPAC name of ethyl 7-chloro-4-(4-chlorophenyl)sulfanyl-6-fluoroquinoline-3-carboxylate (CID 633872) is ethyl 7-chloro-4-(4-chlorophenyl)sulfanyl-6-fluoroquinoline-3-carboxylate.
What is the SMILES notation for ethyl 7-chloro-4-(4-chlorophenyl)sulfanyl-6-fluoroquinoline-3-carboxylate?
The canonical SMILES for ethyl 7-chloro-4-(4-chlorophenyl)sulfanyl-6-fluoroquinoline-3-carboxylate is CCOC(=O)c1cnc2cc(Cl)c(F)cc2c1Sc1ccc(Cl)cc1.
What is the InChIKey of ethyl 7-chloro-4-(4-chlorophenyl)sulfanyl-6-fluoroquinoline-3-carboxylate?
The InChIKey is CFIZLLOUTZQEGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Cl2FNO2S/c1-2-24-18(23)13-9-22-16-8-14(20)15(21)7-12(16)17(13)25-11-5-3-10(19)4-6-11/h3-9H,2H2,1H3.
What are the key properties of ethyl 7-chloro-4-(4-chlorophenyl)sulfanyl-6-fluoroquinoline-3-carboxylate?
ethyl 7-chloro-4-(4-chlorophenyl)sulfanyl-6-fluoroquinoline-3-carboxylate has a molecular weight of 396.27 g/mol, XLogP of 6.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-chloro-4-(4-chlorophenyl)sulfanyl-6-fluoroquinoline-3-carboxylate is sourced from PubChem (CID 633872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).