5-chloro-6-[1-[(2-chloro-4-fluorophenyl)methyl]triazol-4-yl]-2-thiophen-2-yl-7,8-dihydroquinoline

C22H15Cl2FN4S — CID 155562203

IUPAC5-chloro-6-[1-[(2-chloro-4-fluorophenyl)methyl]triazol-4-yl]-2-thiophen-2-yl-7,8-dihydroquinoline
SMILESFc1ccc(Cn2cc(C3=C(Cl)c4ccc(-c5cccs5)nc4CC3)nn2)c(Cl)c1
InChIInChI=1S/C22H15Cl2FN4S/c23-17-10-14(25)4-3-13(17)11-29-12-20(27-28-29)16-5-7-18-15(22(16)24)6-8-19(26-18)21-2-1-9-30-21/h1-4,6,8-10,12H,5,7,11H2
InChIKeyILCDVINWXKFEKW-UHFFFAOYSA-N
MW457.36 g/mol
LogP6.30
Rot. Bonds4

About 5-chloro-6-[1-[(2-chloro-4-fluorophenyl)methyl]triazol-4-yl]-2-thiophen-2-yl-7,8-dihydroquinoline

5-chloro-6-[1-[(2-chloro-4-fluorophenyl)methyl]triazol-4-yl]-2-thiophen-2-yl-7,8-dihydroquinoline (PubChem CID 155562203) has the molecular formula C22H15Cl2FN4S and a molecular weight of 457.36 g/mol. Its IUPAC name is 5-chloro-6-[1-[(2-chloro-4-fluorophenyl)methyl]triazol-4-yl]-2-thiophen-2-yl-7,8-dihydroquinoline.

Molecular Properties

Compound Name5-chloro-6-[1-[(2-chloro-4-fluorophenyl)methyl]triazol-4-yl]-2-thiophen-2-yl-7,8-dihydroquinoline
PubChem CID155562203
Molecular FormulaC22H15Cl2FN4S
Molecular Weight457.36 g/mol
Exact Mass456.04
IUPAC Name5-chloro-6-[1-[(2-chloro-4-fluorophenyl)methyl]triazol-4-yl]-2-thiophen-2-yl-7,8-dihydroquinoline
SMILESFc1ccc(Cn2cc(C3=C(Cl)c4ccc(-c5cccs5)nc4CC3)nn2)c(Cl)c1
InChIInChI=1S/C22H15Cl2FN4S/c23-17-10-14(25)4-3-13(17)11-29-12-20(27-28-29)16-5-7-18-15(22(16)24)6-8-19(26-18)21-2-1-9-30-21/h1-4,6,8-10,12H,5,7,11H2
InChIKeyILCDVINWXKFEKW-UHFFFAOYSA-N
XLogP6.30
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.36
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-[1-[(2-chloro-4-fluorophenyl)methyl]triazol-4-yl]-2-thiophen-2-yl-7,8-dihydroquinoline?
The IUPAC name of 5-chloro-6-[1-[(2-chloro-4-fluorophenyl)methyl]triazol-4-yl]-2-thiophen-2-yl-7,8-dihydroquinoline (CID 155562203) is 5-chloro-6-[1-[(2-chloro-4-fluorophenyl)methyl]triazol-4-yl]-2-thiophen-2-yl-7,8-dihydroquinoline.
What is the SMILES notation for 5-chloro-6-[1-[(2-chloro-4-fluorophenyl)methyl]triazol-4-yl]-2-thiophen-2-yl-7,8-dihydroquinoline?
The canonical SMILES for 5-chloro-6-[1-[(2-chloro-4-fluorophenyl)methyl]triazol-4-yl]-2-thiophen-2-yl-7,8-dihydroquinoline is Fc1ccc(Cn2cc(C3=C(Cl)c4ccc(-c5cccs5)nc4CC3)nn2)c(Cl)c1.
What is the InChIKey of 5-chloro-6-[1-[(2-chloro-4-fluorophenyl)methyl]triazol-4-yl]-2-thiophen-2-yl-7,8-dihydroquinoline?
The InChIKey is ILCDVINWXKFEKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15Cl2FN4S/c23-17-10-14(25)4-3-13(17)11-29-12-20(27-28-29)16-5-7-18-15(22(16)24)6-8-19(26-18)21-2-1-9-30-21/h1-4,6,8-10,12H,5,7,11H2.
What are the key properties of 5-chloro-6-[1-[(2-chloro-4-fluorophenyl)methyl]triazol-4-yl]-2-thiophen-2-yl-7,8-dihydroquinoline?
5-chloro-6-[1-[(2-chloro-4-fluorophenyl)methyl]triazol-4-yl]-2-thiophen-2-yl-7,8-dihydroquinoline has a molecular weight of 457.36 g/mol, XLogP of 6.30, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-[1-[(2-chloro-4-fluorophenyl)methyl]triazol-4-yl]-2-thiophen-2-yl-7,8-dihydroquinoline is sourced from PubChem (CID 155562203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).