5-chloro-2-thiophen-2-yl-6-[1-[(3,4,5-trimethoxyphenyl)methyl]triazol-4-yl]-7,8-dihydroquinoline

C25H23ClN4O3S — CID 155515031

IUPAC5-chloro-2-thiophen-2-yl-6-[1-[(3,4,5-trimethoxyphenyl)methyl]triazol-4-yl]-7,8-dihydroquinoline
SMILESCOc1cc(Cn2cc(C3=C(Cl)c4ccc(-c5cccs5)nc4CC3)nn2)cc(OC)c1OC
InChIInChI=1S/C25H23ClN4O3S/c1-31-21-11-15(12-22(32-2)25(21)33-3)13-30-14-20(28-29-30)17-6-8-18-16(24(17)26)7-9-19(27-18)23-5-4-10-34-23/h4-5,7,9-12,14H,6,8,13H2,1-3H3
InChIKeyGOGFKCGHOHYLAY-UHFFFAOYSA-N
MW495.00 g/mol
LogP5.53
Rot. Bonds7

About 5-chloro-2-thiophen-2-yl-6-[1-[(3,4,5-trimethoxyphenyl)methyl]triazol-4-yl]-7,8-dihydroquinoline

5-chloro-2-thiophen-2-yl-6-[1-[(3,4,5-trimethoxyphenyl)methyl]triazol-4-yl]-7,8-dihydroquinoline (PubChem CID 155515031) has the molecular formula C25H23ClN4O3S and a molecular weight of 495.00 g/mol. Its IUPAC name is 5-chloro-2-thiophen-2-yl-6-[1-[(3,4,5-trimethoxyphenyl)methyl]triazol-4-yl]-7,8-dihydroquinoline.

Molecular Properties

Compound Name5-chloro-2-thiophen-2-yl-6-[1-[(3,4,5-trimethoxyphenyl)methyl]triazol-4-yl]-7,8-dihydroquinoline
PubChem CID155515031
Molecular FormulaC25H23ClN4O3S
Molecular Weight495.00 g/mol
Exact Mass494.12
IUPAC Name5-chloro-2-thiophen-2-yl-6-[1-[(3,4,5-trimethoxyphenyl)methyl]triazol-4-yl]-7,8-dihydroquinoline
SMILESCOc1cc(Cn2cc(C3=C(Cl)c4ccc(-c5cccs5)nc4CC3)nn2)cc(OC)c1OC
InChIInChI=1S/C25H23ClN4O3S/c1-31-21-11-15(12-22(32-2)25(21)33-3)13-30-14-20(28-29-30)17-6-8-18-16(24(17)26)7-9-19(27-18)23-5-4-10-34-23/h4-5,7,9-12,14H,6,8,13H2,1-3H3
InChIKeyGOGFKCGHOHYLAY-UHFFFAOYSA-N
XLogP5.53
TPSA71.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.00
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-thiophen-2-yl-6-[1-[(3,4,5-trimethoxyphenyl)methyl]triazol-4-yl]-7,8-dihydroquinoline?
The IUPAC name of 5-chloro-2-thiophen-2-yl-6-[1-[(3,4,5-trimethoxyphenyl)methyl]triazol-4-yl]-7,8-dihydroquinoline (CID 155515031) is 5-chloro-2-thiophen-2-yl-6-[1-[(3,4,5-trimethoxyphenyl)methyl]triazol-4-yl]-7,8-dihydroquinoline.
What is the SMILES notation for 5-chloro-2-thiophen-2-yl-6-[1-[(3,4,5-trimethoxyphenyl)methyl]triazol-4-yl]-7,8-dihydroquinoline?
The canonical SMILES for 5-chloro-2-thiophen-2-yl-6-[1-[(3,4,5-trimethoxyphenyl)methyl]triazol-4-yl]-7,8-dihydroquinoline is COc1cc(Cn2cc(C3=C(Cl)c4ccc(-c5cccs5)nc4CC3)nn2)cc(OC)c1OC.
What is the InChIKey of 5-chloro-2-thiophen-2-yl-6-[1-[(3,4,5-trimethoxyphenyl)methyl]triazol-4-yl]-7,8-dihydroquinoline?
The InChIKey is GOGFKCGHOHYLAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN4O3S/c1-31-21-11-15(12-22(32-2)25(21)33-3)13-30-14-20(28-29-30)17-6-8-18-16(24(17)26)7-9-19(27-18)23-5-4-10-34-23/h4-5,7,9-12,14H,6,8,13H2,1-3H3.
What are the key properties of 5-chloro-2-thiophen-2-yl-6-[1-[(3,4,5-trimethoxyphenyl)methyl]triazol-4-yl]-7,8-dihydroquinoline?
5-chloro-2-thiophen-2-yl-6-[1-[(3,4,5-trimethoxyphenyl)methyl]triazol-4-yl]-7,8-dihydroquinoline has a molecular weight of 495.00 g/mol, XLogP of 5.53, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-thiophen-2-yl-6-[1-[(3,4,5-trimethoxyphenyl)methyl]triazol-4-yl]-7,8-dihydroquinoline is sourced from PubChem (CID 155515031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).