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

C23H19ClN4OS — CID 155546204

IUPAC5-chloro-6-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]-2-thiophen-2-yl-7,8-dihydroquinoline
SMILESCOc1ccc(Cn2cc(C3=C(Cl)c4ccc(-c5cccs5)nc4CC3)nn2)cc1
InChIInChI=1S/C23H19ClN4OS/c1-29-16-6-4-15(5-7-16)13-28-14-21(26-27-28)18-8-10-19-17(23(18)24)9-11-20(25-19)22-3-2-12-30-22/h2-7,9,11-12,14H,8,10,13H2,1H3
InChIKeyLTSPBZOUBHSHMD-UHFFFAOYSA-N
MW434.95 g/mol
LogP5.51
Rot. Bonds5

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

5-chloro-6-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]-2-thiophen-2-yl-7,8-dihydroquinoline (PubChem CID 155546204) has the molecular formula C23H19ClN4OS and a molecular weight of 434.95 g/mol. Its IUPAC name is 5-chloro-6-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]-2-thiophen-2-yl-7,8-dihydroquinoline.

Molecular Properties

Compound Name5-chloro-6-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]-2-thiophen-2-yl-7,8-dihydroquinoline
PubChem CID155546204
Molecular FormulaC23H19ClN4OS
Molecular Weight434.95 g/mol
Exact Mass434.10
IUPAC Name5-chloro-6-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]-2-thiophen-2-yl-7,8-dihydroquinoline
SMILESCOc1ccc(Cn2cc(C3=C(Cl)c4ccc(-c5cccs5)nc4CC3)nn2)cc1
InChIInChI=1S/C23H19ClN4OS/c1-29-16-6-4-15(5-7-16)13-28-14-21(26-27-28)18-8-10-19-17(23(18)24)9-11-20(25-19)22-3-2-12-30-22/h2-7,9,11-12,14H,8,10,13H2,1H3
InChIKeyLTSPBZOUBHSHMD-UHFFFAOYSA-N
XLogP5.51
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.95
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]-2-thiophen-2-yl-7,8-dihydroquinoline?
The IUPAC name of 5-chloro-6-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]-2-thiophen-2-yl-7,8-dihydroquinoline (CID 155546204) is 5-chloro-6-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]-2-thiophen-2-yl-7,8-dihydroquinoline.
What is the SMILES notation for 5-chloro-6-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]-2-thiophen-2-yl-7,8-dihydroquinoline?
The canonical SMILES for 5-chloro-6-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]-2-thiophen-2-yl-7,8-dihydroquinoline is COc1ccc(Cn2cc(C3=C(Cl)c4ccc(-c5cccs5)nc4CC3)nn2)cc1.
What is the InChIKey of 5-chloro-6-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]-2-thiophen-2-yl-7,8-dihydroquinoline?
The InChIKey is LTSPBZOUBHSHMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN4OS/c1-29-16-6-4-15(5-7-16)13-28-14-21(26-27-28)18-8-10-19-17(23(18)24)9-11-20(25-19)22-3-2-12-30-22/h2-7,9,11-12,14H,8,10,13H2,1H3.
What are the key properties of 5-chloro-6-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]-2-thiophen-2-yl-7,8-dihydroquinoline?
5-chloro-6-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]-2-thiophen-2-yl-7,8-dihydroquinoline has a molecular weight of 434.95 g/mol, XLogP of 5.51, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]-2-thiophen-2-yl-7,8-dihydroquinoline is sourced from PubChem (CID 155546204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).