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

C19H20F3NO2S2 — CID 19935863

IUPAC1-[4-[4-[3-methoxy-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]thiophen-2-yl]sulfanylphenyl]ethanone
SMILESCOC1(c2csc(Sc3ccc(C(C)=O)cc3)c2)CCN(CC(F)(F)F)C1
InChIInChI=1S/C19H20F3NO2S2/c1-13(24)14-3-5-16(6-4-14)27-17-9-15(10-26-17)18(25-2)7-8-23(11-18)12-19(20,21)22/h3-6,9-10H,7-8,11-12H2,1-2H3
InChIKeyWSRDQHATBBZBMV-UHFFFAOYSA-N
MW415.50 g/mol
LogP5.21
Rot. Bonds6

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

1-[4-[4-[3-methoxy-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]thiophen-2-yl]sulfanylphenyl]ethanone (PubChem CID 19935863) has the molecular formula C19H20F3NO2S2 and a molecular weight of 415.50 g/mol. Its IUPAC name is 1-[4-[4-[3-methoxy-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]thiophen-2-yl]sulfanylphenyl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[3-methoxy-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]thiophen-2-yl]sulfanylphenyl]ethanone
PubChem CID19935863
Molecular FormulaC19H20F3NO2S2
Molecular Weight415.50 g/mol
Exact Mass415.09
IUPAC Name1-[4-[4-[3-methoxy-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]thiophen-2-yl]sulfanylphenyl]ethanone
SMILESCOC1(c2csc(Sc3ccc(C(C)=O)cc3)c2)CCN(CC(F)(F)F)C1
InChIInChI=1S/C19H20F3NO2S2/c1-13(24)14-3-5-16(6-4-14)27-17-9-15(10-26-17)18(25-2)7-8-23(11-18)12-19(20,21)22/h3-6,9-10H,7-8,11-12H2,1-2H3
InChIKeyWSRDQHATBBZBMV-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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[3-methoxy-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]thiophen-2-yl]sulfanylphenyl]ethanone?
The IUPAC name of 1-[4-[4-[3-methoxy-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]thiophen-2-yl]sulfanylphenyl]ethanone (CID 19935863) is 1-[4-[4-[3-methoxy-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]thiophen-2-yl]sulfanylphenyl]ethanone.
What is the SMILES notation for 1-[4-[4-[3-methoxy-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]thiophen-2-yl]sulfanylphenyl]ethanone?
The canonical SMILES for 1-[4-[4-[3-methoxy-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]thiophen-2-yl]sulfanylphenyl]ethanone is COC1(c2csc(Sc3ccc(C(C)=O)cc3)c2)CCN(CC(F)(F)F)C1.
What is the InChIKey of 1-[4-[4-[3-methoxy-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]thiophen-2-yl]sulfanylphenyl]ethanone?
The InChIKey is WSRDQHATBBZBMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3NO2S2/c1-13(24)14-3-5-16(6-4-14)27-17-9-15(10-26-17)18(25-2)7-8-23(11-18)12-19(20,21)22/h3-6,9-10H,7-8,11-12H2,1-2H3.
What are the key properties of 1-[4-[4-[3-methoxy-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]thiophen-2-yl]sulfanylphenyl]ethanone?
1-[4-[4-[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-[4-[3-methoxy-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]thiophen-2-yl]sulfanylphenyl]ethanone is sourced from PubChem (CID 19935863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).