3-[4-methoxy-2-(trifluoromethyl)quinolin-6-yl]prop-2-ynyl thiophene-2-carboxylate

C19H12F3NO3S — CID 2822122

IUPAC3-[4-methoxy-2-(trifluoromethyl)quinolin-6-yl]prop-2-ynyl thiophene-2-carboxylate
SMILESCOc1cc(C(F)(F)F)nc2ccc(C#CCOC(=O)c3cccs3)cc12
InChIInChI=1S/C19H12F3NO3S/c1-25-15-11-17(19(20,21)22)23-14-7-6-12(10-13(14)15)4-2-8-26-18(24)16-5-3-9-27-16/h3,5-7,9-11H,8H2,1H3
InChIKeyCQCPXZGFXHOHAJ-UHFFFAOYSA-N
MW391.37 g/mol
LogP4.53
Rot. Bonds3

About 3-[4-methoxy-2-(trifluoromethyl)quinolin-6-yl]prop-2-ynyl thiophene-2-carboxylate

3-[4-methoxy-2-(trifluoromethyl)quinolin-6-yl]prop-2-ynyl thiophene-2-carboxylate (PubChem CID 2822122) has the molecular formula C19H12F3NO3S and a molecular weight of 391.37 g/mol. Its IUPAC name is 3-[4-methoxy-2-(trifluoromethyl)quinolin-6-yl]prop-2-ynyl thiophene-2-carboxylate.

Molecular Properties

Compound Name3-[4-methoxy-2-(trifluoromethyl)quinolin-6-yl]prop-2-ynyl thiophene-2-carboxylate
PubChem CID2822122
Molecular FormulaC19H12F3NO3S
Molecular Weight391.37 g/mol
Exact Mass391.05
IUPAC Name3-[4-methoxy-2-(trifluoromethyl)quinolin-6-yl]prop-2-ynyl thiophene-2-carboxylate
SMILESCOc1cc(C(F)(F)F)nc2ccc(C#CCOC(=O)c3cccs3)cc12
InChIInChI=1S/C19H12F3NO3S/c1-25-15-11-17(19(20,21)22)23-14-7-6-12(10-13(14)15)4-2-8-26-18(24)16-5-3-9-27-16/h3,5-7,9-11H,8H2,1H3
InChIKeyCQCPXZGFXHOHAJ-UHFFFAOYSA-N
XLogP4.53
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.37
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

CID 1218255
CID 1218255
CID 11185961
CID 11185961
CID 71570810
CID 71570810
CID 71570954
CID 71570954
CID 2822123
CID 2822123
CID 46933323
CID 46933323
CID 624898
CID 624898
CID 57613121
CID 57613121
CID 70649599
CID 70649599
CID 118006280
CID 118006280
CID 156538238
CID 156538238
CID 156538280
CID 156538280

Frequently Asked Questions

What is the IUPAC name of 3-[4-methoxy-2-(trifluoromethyl)quinolin-6-yl]prop-2-ynyl thiophene-2-carboxylate?
The IUPAC name of 3-[4-methoxy-2-(trifluoromethyl)quinolin-6-yl]prop-2-ynyl thiophene-2-carboxylate (CID 2822122) is 3-[4-methoxy-2-(trifluoromethyl)quinolin-6-yl]prop-2-ynyl thiophene-2-carboxylate.
What is the SMILES notation for 3-[4-methoxy-2-(trifluoromethyl)quinolin-6-yl]prop-2-ynyl thiophene-2-carboxylate?
The canonical SMILES for 3-[4-methoxy-2-(trifluoromethyl)quinolin-6-yl]prop-2-ynyl thiophene-2-carboxylate is COc1cc(C(F)(F)F)nc2ccc(C#CCOC(=O)c3cccs3)cc12.
What is the InChIKey of 3-[4-methoxy-2-(trifluoromethyl)quinolin-6-yl]prop-2-ynyl thiophene-2-carboxylate?
The InChIKey is CQCPXZGFXHOHAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F3NO3S/c1-25-15-11-17(19(20,21)22)23-14-7-6-12(10-13(14)15)4-2-8-26-18(24)16-5-3-9-27-16/h3,5-7,9-11H,8H2,1H3.
What are the key properties of 3-[4-methoxy-2-(trifluoromethyl)quinolin-6-yl]prop-2-ynyl thiophene-2-carboxylate?
3-[4-methoxy-2-(trifluoromethyl)quinolin-6-yl]prop-2-ynyl thiophene-2-carboxylate has a molecular weight of 391.37 g/mol, XLogP of 4.53, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-methoxy-2-(trifluoromethyl)quinolin-6-yl]prop-2-ynyl thiophene-2-carboxylate is sourced from PubChem (CID 2822122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).