N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2,2,2-trifluoro-N-(3-methoxyphenyl)acetamide

C13H12F3NO4S — CID 27396509

IUPACN-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2,2,2-trifluoro-N-(3-methoxyphenyl)acetamide
SMILESCOc1cccc(N(C(=O)C(F)(F)F)[C@@H]2C=CS(=O)(=O)C2)c1
InChIInChI=1S/C13H12F3NO4S/c1-21-11-4-2-3-9(7-11)17(12(18)13(14,15)16)10-5-6-22(19,20)8-10/h2-7,10H,8H2,1H3/t10-/m1/s1
InChIKeyHJMIKJJNIOXTPE-SNVBAGLBSA-N
MW335.30 g/mol
LogP1.90
Rot. Bonds3

About N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2,2,2-trifluoro-N-(3-methoxyphenyl)acetamide

N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2,2,2-trifluoro-N-(3-methoxyphenyl)acetamide (PubChem CID 27396509) has the molecular formula C13H12F3NO4S and a molecular weight of 335.30 g/mol. Its IUPAC name is N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2,2,2-trifluoro-N-(3-methoxyphenyl)acetamide.

Molecular Properties

Compound NameN-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2,2,2-trifluoro-N-(3-methoxyphenyl)acetamide
PubChem CID27396509
Molecular FormulaC13H12F3NO4S
Molecular Weight335.30 g/mol
Exact Mass335.04
IUPAC NameN-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2,2,2-trifluoro-N-(3-methoxyphenyl)acetamide
SMILESCOc1cccc(N(C(=O)C(F)(F)F)[C@@H]2C=CS(=O)(=O)C2)c1
InChIInChI=1S/C13H12F3NO4S/c1-21-11-4-2-3-9(7-11)17(12(18)13(14,15)16)10-5-6-22(19,20)8-10/h2-7,10H,8H2,1H3/t10-/m1/s1
InChIKeyHJMIKJJNIOXTPE-SNVBAGLBSA-N
XLogP1.90
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.30
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2,2,2-trifluoro-N-(3-methoxyphenyl)acetamide?
The IUPAC name of N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2,2,2-trifluoro-N-(3-methoxyphenyl)acetamide (CID 27396509) is N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2,2,2-trifluoro-N-(3-methoxyphenyl)acetamide.
What is the SMILES notation for N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2,2,2-trifluoro-N-(3-methoxyphenyl)acetamide?
The canonical SMILES for N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2,2,2-trifluoro-N-(3-methoxyphenyl)acetamide is COc1cccc(N(C(=O)C(F)(F)F)[C@@H]2C=CS(=O)(=O)C2)c1.
What is the InChIKey of N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2,2,2-trifluoro-N-(3-methoxyphenyl)acetamide?
The InChIKey is HJMIKJJNIOXTPE-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H12F3NO4S/c1-21-11-4-2-3-9(7-11)17(12(18)13(14,15)16)10-5-6-22(19,20)8-10/h2-7,10H,8H2,1H3/t10-/m1/s1.
What are the key properties of N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2,2,2-trifluoro-N-(3-methoxyphenyl)acetamide?
N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2,2,2-trifluoro-N-(3-methoxyphenyl)acetamide has a molecular weight of 335.30 g/mol, XLogP of 1.90, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2,2,2-trifluoro-N-(3-methoxyphenyl)acetamide is sourced from PubChem (CID 27396509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).