3-[4-(3,4,5-trimethoxyphenyl)thiophen-3-yl]quinoline

C22H19NO3S — CID 53388031

IUPAC3-[4-(3,4,5-trimethoxyphenyl)thiophen-3-yl]quinoline
SMILESCOc1cc(-c2cscc2-c2cnc3ccccc3c2)cc(OC)c1OC
InChIInChI=1S/C22H19NO3S/c1-24-20-9-15(10-21(25-2)22(20)26-3)17-12-27-13-18(17)16-8-14-6-4-5-7-19(14)23-11-16/h4-13H,1-3H3
InChIKeyNMVYDCOFULHDJQ-UHFFFAOYSA-N
MW377.47 g/mol
LogP5.66
Rot. Bonds5

About 3-[4-(3,4,5-trimethoxyphenyl)thiophen-3-yl]quinoline

3-[4-(3,4,5-trimethoxyphenyl)thiophen-3-yl]quinoline (PubChem CID 53388031) has the molecular formula C22H19NO3S and a molecular weight of 377.47 g/mol. Its IUPAC name is 3-[4-(3,4,5-trimethoxyphenyl)thiophen-3-yl]quinoline.

Molecular Properties

Compound Name3-[4-(3,4,5-trimethoxyphenyl)thiophen-3-yl]quinoline
PubChem CID53388031
Molecular FormulaC22H19NO3S
Molecular Weight377.47 g/mol
Exact Mass377.11
IUPAC Name3-[4-(3,4,5-trimethoxyphenyl)thiophen-3-yl]quinoline
SMILESCOc1cc(-c2cscc2-c2cnc3ccccc3c2)cc(OC)c1OC
InChIInChI=1S/C22H19NO3S/c1-24-20-9-15(10-21(25-2)22(20)26-3)17-12-27-13-18(17)16-8-14-6-4-5-7-19(14)23-11-16/h4-13H,1-3H3
InChIKeyNMVYDCOFULHDJQ-UHFFFAOYSA-N
XLogP5.66
TPSA40.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.47
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(3,4,5-trimethoxyphenyl)thiophen-3-yl]quinoline?
The IUPAC name of 3-[4-(3,4,5-trimethoxyphenyl)thiophen-3-yl]quinoline (CID 53388031) is 3-[4-(3,4,5-trimethoxyphenyl)thiophen-3-yl]quinoline.
What is the SMILES notation for 3-[4-(3,4,5-trimethoxyphenyl)thiophen-3-yl]quinoline?
The canonical SMILES for 3-[4-(3,4,5-trimethoxyphenyl)thiophen-3-yl]quinoline is COc1cc(-c2cscc2-c2cnc3ccccc3c2)cc(OC)c1OC.
What is the InChIKey of 3-[4-(3,4,5-trimethoxyphenyl)thiophen-3-yl]quinoline?
The InChIKey is NMVYDCOFULHDJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO3S/c1-24-20-9-15(10-21(25-2)22(20)26-3)17-12-27-13-18(17)16-8-14-6-4-5-7-19(14)23-11-16/h4-13H,1-3H3.
What are the key properties of 3-[4-(3,4,5-trimethoxyphenyl)thiophen-3-yl]quinoline?
3-[4-(3,4,5-trimethoxyphenyl)thiophen-3-yl]quinoline has a molecular weight of 377.47 g/mol, XLogP of 5.66, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3,4,5-trimethoxyphenyl)thiophen-3-yl]quinoline is sourced from PubChem (CID 53388031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).