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

C13H12F3NO4S — CID 1415248

IUPACN-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2,2,2-trifluoro-N-(2-methoxyphenyl)acetamide
SMILESCOc1ccccc1N(C(=O)C(F)(F)F)[C@@H]1C=CS(=O)(=O)C1
InChIInChI=1S/C13H12F3NO4S/c1-21-11-5-3-2-4-10(11)17(12(18)13(14,15)16)9-6-7-22(19,20)8-9/h2-7,9H,8H2,1H3/t9-/m1/s1
InChIKeyQIUFGFKDPQBGCE-SECBINFHSA-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-(2-methoxyphenyl)acetamide

N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2,2,2-trifluoro-N-(2-methoxyphenyl)acetamide (PubChem CID 1415248) 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-(2-methoxyphenyl)acetamide.

Molecular Properties

Compound NameN-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2,2,2-trifluoro-N-(2-methoxyphenyl)acetamide
PubChem CID1415248
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-(2-methoxyphenyl)acetamide
SMILESCOc1ccccc1N(C(=O)C(F)(F)F)[C@@H]1C=CS(=O)(=O)C1
InChIInChI=1S/C13H12F3NO4S/c1-21-11-5-3-2-4-10(11)17(12(18)13(14,15)16)9-6-7-22(19,20)8-9/h2-7,9H,8H2,1H3/t9-/m1/s1
InChIKeyQIUFGFKDPQBGCE-SECBINFHSA-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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Related Compounds

N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-methoxy-N-phenylbenzamide
CID 40505638
2,2,2-trichloro-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(2-methylphenyl)acetamide
CID 21179846
N-(2,4-dimethoxyphenyl)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-methoxybenzamide
CID 3243235
N-(2,4-dimethoxyphenyl)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2,6-difluorobenzamide
CID 43954807
N-(2,4-dimethoxyphenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-4-methoxybenzamide
CID 40506019
N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-methoxy-N-(4-propan-2-ylphenyl)benzamide
CID 7487211
N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-methoxyphenyl)-2,2-dimethylpropanamide
CID 7481424
N-(2,4-dimethoxyphenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-fluorobenzamide
CID 40506015
N-(2,4-dimethoxyphenyl)-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]cyclopentanecarboxamide
CID 7118398
N-(2,4-dimethoxyphenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]butanamide
CID 40505998
N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-phenyl-2-(trifluoromethyl)benzamide
CID 43954742
2-chloro-N-(3,4-dimethoxyphenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]acetamide
CID 51711480

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2,2,2-trifluoro-N-(2-methoxyphenyl)acetamide?
The IUPAC name of N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2,2,2-trifluoro-N-(2-methoxyphenyl)acetamide (CID 1415248) is N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2,2,2-trifluoro-N-(2-methoxyphenyl)acetamide.
What is the SMILES notation for N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2,2,2-trifluoro-N-(2-methoxyphenyl)acetamide?
The canonical SMILES for N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2,2,2-trifluoro-N-(2-methoxyphenyl)acetamide is COc1ccccc1N(C(=O)C(F)(F)F)[C@@H]1C=CS(=O)(=O)C1.
What is the InChIKey of N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2,2,2-trifluoro-N-(2-methoxyphenyl)acetamide?
The InChIKey is QIUFGFKDPQBGCE-SECBINFHSA-N. The full InChI is InChI=1S/C13H12F3NO4S/c1-21-11-5-3-2-4-10(11)17(12(18)13(14,15)16)9-6-7-22(19,20)8-9/h2-7,9H,8H2,1H3/t9-/m1/s1.
What are the key properties of N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2,2,2-trifluoro-N-(2-methoxyphenyl)acetamide?
N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2,2,2-trifluoro-N-(2-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-(2-methoxyphenyl)acetamide is sourced from PubChem (CID 1415248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).