1-[4-[5-[3-methoxy-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]thiophen-2-yl]sulfanylphenyl]ethanone

C19H20F3NO2S2 — CID 19935806

IUPAC1-[4-[5-[3-methoxy-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]thiophen-2-yl]sulfanylphenyl]ethanone
SMILESCOC1(c2ccc(Sc3ccc(C(C)=O)cc3)s2)CCN(CC(F)(F)F)C1
InChIInChI=1S/C19H20F3NO2S2/c1-13(24)14-3-5-15(6-4-14)26-17-8-7-16(27-17)18(25-2)9-10-23(11-18)12-19(20,21)22/h3-8H,9-12H2,1-2H3
InChIKeyDCIJCLOJLKGWJM-UHFFFAOYSA-N
MW415.50 g/mol
LogP5.21
Rot. Bonds6

About 1-[4-[5-[3-methoxy-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]thiophen-2-yl]sulfanylphenyl]ethanone

1-[4-[5-[3-methoxy-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]thiophen-2-yl]sulfanylphenyl]ethanone (PubChem CID 19935806) has the molecular formula C19H20F3NO2S2 and a molecular weight of 415.50 g/mol. Its IUPAC name is 1-[4-[5-[3-methoxy-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]thiophen-2-yl]sulfanylphenyl]ethanone.

Molecular Properties

Compound Name1-[4-[5-[3-methoxy-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]thiophen-2-yl]sulfanylphenyl]ethanone
PubChem CID19935806
Molecular FormulaC19H20F3NO2S2
Molecular Weight415.50 g/mol
Exact Mass415.09
IUPAC Name1-[4-[5-[3-methoxy-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]thiophen-2-yl]sulfanylphenyl]ethanone
SMILESCOC1(c2ccc(Sc3ccc(C(C)=O)cc3)s2)CCN(CC(F)(F)F)C1
InChIInChI=1S/C19H20F3NO2S2/c1-13(24)14-3-5-15(6-4-14)26-17-8-7-16(27-17)18(25-2)9-10-23(11-18)12-19(20,21)22/h3-8H,9-12H2,1-2H3
InChIKeyDCIJCLOJLKGWJM-UHFFFAOYSA-N
XLogP5.21
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.50
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[4-[5-[3-methoxy-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]thiophen-2-yl]sulfanylphenyl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[1-[4-[5-[3-methoxy-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]thiophen-2-yl]sulfanylphenyl]ethylidene]hydroxylamine
CID 86748697
1-[4-[4-[3-methoxy-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]thiophen-2-yl]sulfanylphenyl]ethanone
CID 19935863
1-[4-[3-(3-methoxy-1-prop-2-ynylpyrrolidin-3-yl)phenyl]sulfanylphenyl]ethanone
CID 19935825
1-[4-(4-acetylphenyl)sulfanylphenyl]ethanone
CID 520243
[5-(4-acetylphenyl)sulfanylthiophen-2-yl]sulfanium;1,1'-biphenyl;fluoroform
CID 158121624
[4-(4-acetylphenyl)sulfanylphenyl]sulfanium hexafluorophosphate
CID 142605531
methyl 6-[4-methyl-1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyridine-3-carboxylate
CID 162444918
5-(4-acetylphenyl)sulfanyl-N-(1-azabicyclo[2.2.2]octan-3-yl)thiophene-2-carboxamide
CID 18180951
1-[5-(4-methoxyphenyl)sulfanylthiophen-2-yl]ethanone
CID 102101600
[5-(4-acetylphenyl)sulfanylthiophen-2-yl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 87435700
1-[4-(4-fluorophenyl)sulfanylphenyl]ethanone
CID 10634160
tris[4-(4-acetylphenyl)sulfanylphenyl]sulfanium
CID 44622255

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-[3-methoxy-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]thiophen-2-yl]sulfanylphenyl]ethanone?
The IUPAC name of 1-[4-[5-[3-methoxy-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]thiophen-2-yl]sulfanylphenyl]ethanone (CID 19935806) is 1-[4-[5-[3-methoxy-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]thiophen-2-yl]sulfanylphenyl]ethanone.
What is the SMILES notation for 1-[4-[5-[3-methoxy-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]thiophen-2-yl]sulfanylphenyl]ethanone?
The canonical SMILES for 1-[4-[5-[3-methoxy-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]thiophen-2-yl]sulfanylphenyl]ethanone is COC1(c2ccc(Sc3ccc(C(C)=O)cc3)s2)CCN(CC(F)(F)F)C1.
What is the InChIKey of 1-[4-[5-[3-methoxy-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]thiophen-2-yl]sulfanylphenyl]ethanone?
The InChIKey is DCIJCLOJLKGWJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3NO2S2/c1-13(24)14-3-5-15(6-4-14)26-17-8-7-16(27-17)18(25-2)9-10-23(11-18)12-19(20,21)22/h3-8H,9-12H2,1-2H3.
What are the key properties of 1-[4-[5-[3-methoxy-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]thiophen-2-yl]sulfanylphenyl]ethanone?
1-[4-[5-[3-methoxy-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]thiophen-2-yl]sulfanylphenyl]ethanone has a molecular weight of 415.50 g/mol, XLogP of 5.21, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-[3-methoxy-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]thiophen-2-yl]sulfanylphenyl]ethanone is sourced from PubChem (CID 19935806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).