2-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)-N-(2,2,2-trifluoroethyl)acetamide

C13H16F3NO3S2 — CID 136512004

IUPAC2-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)-N-(2,2,2-trifluoroethyl)acetamide
SMILESO=C(CC1CCS(=O)(=O)C1)N(Cc1cccs1)CC(F)(F)F
InChIInChI=1S/C13H16F3NO3S2/c14-13(15,16)9-17(7-11-2-1-4-21-11)12(18)6-10-3-5-22(19,20)8-10/h1-2,4,10H,3,5-9H2
InChIKeyNAOBWOPSZFEIFL-UHFFFAOYSA-N
MW355.40 g/mol
LogP2.46
Rot. Bonds5

About 2-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)-N-(2,2,2-trifluoroethyl)acetamide

2-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 136512004) has the molecular formula C13H16F3NO3S2 and a molecular weight of 355.40 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID136512004
Molecular FormulaC13H16F3NO3S2
Molecular Weight355.40 g/mol
Exact Mass355.05
IUPAC Name2-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)-N-(2,2,2-trifluoroethyl)acetamide
SMILESO=C(CC1CCS(=O)(=O)C1)N(Cc1cccs1)CC(F)(F)F
InChIInChI=1S/C13H16F3NO3S2/c14-13(15,16)9-17(7-11-2-1-4-21-11)12(18)6-10-3-5-22(19,20)8-10/h1-2,4,10H,3,5-9H2
InChIKeyNAOBWOPSZFEIFL-UHFFFAOYSA-N
XLogP2.46
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)-N-(2,2,2-trifluoroethyl)acetamide (CID 136512004) is 2-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)-N-(2,2,2-trifluoroethyl)acetamide is O=C(CC1CCS(=O)(=O)C1)N(Cc1cccs1)CC(F)(F)F.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is NAOBWOPSZFEIFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO3S2/c14-13(15,16)9-17(7-11-2-1-4-21-11)12(18)6-10-3-5-22(19,20)8-10/h1-2,4,10H,3,5-9H2.
What are the key properties of 2-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)-N-(2,2,2-trifluoroethyl)acetamide?
2-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 355.40 g/mol, XLogP of 2.46, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 136512004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).