2-acetamido-N-[1-(methylamino)-1,5-dioxopentan-2-yl]-5-(trifluoromethyl)thiophene-3-carboxamide

C14H16F3N3O4S — CID 167232717

IUPAC2-acetamido-N-[1-(methylamino)-1,5-dioxopentan-2-yl]-5-(trifluoromethyl)thiophene-3-carboxamide
SMILESCNC(=O)C(CCC=O)NC(=O)c1cc(C(F)(F)F)sc1NC(C)=O
InChIInChI=1S/C14H16F3N3O4S/c1-7(22)19-13-8(6-10(25-13)14(15,16)17)11(23)20-9(4-3-5-21)12(24)18-2/h5-6,9H,3-4H2,1-2H3,(H,18,24)(H,19,22)(H,20,23)
InChIKeyFDBGCADZTRPCMU-UHFFFAOYSA-N
MW379.36 g/mol
LogP1.55
Rot. Bonds7

About 2-acetamido-N-[1-(methylamino)-1,5-dioxopentan-2-yl]-5-(trifluoromethyl)thiophene-3-carboxamide

2-acetamido-N-[1-(methylamino)-1,5-dioxopentan-2-yl]-5-(trifluoromethyl)thiophene-3-carboxamide (PubChem CID 167232717) has the molecular formula C14H16F3N3O4S and a molecular weight of 379.36 g/mol. Its IUPAC name is 2-acetamido-N-[1-(methylamino)-1,5-dioxopentan-2-yl]-5-(trifluoromethyl)thiophene-3-carboxamide.

Molecular Properties

Compound Name2-acetamido-N-[1-(methylamino)-1,5-dioxopentan-2-yl]-5-(trifluoromethyl)thiophene-3-carboxamide
PubChem CID167232717
Molecular FormulaC14H16F3N3O4S
Molecular Weight379.36 g/mol
Exact Mass379.08
IUPAC Name2-acetamido-N-[1-(methylamino)-1,5-dioxopentan-2-yl]-5-(trifluoromethyl)thiophene-3-carboxamide
SMILESCNC(=O)C(CCC=O)NC(=O)c1cc(C(F)(F)F)sc1NC(C)=O
InChIInChI=1S/C14H16F3N3O4S/c1-7(22)19-13-8(6-10(25-13)14(15,16)17)11(23)20-9(4-3-5-21)12(24)18-2/h5-6,9H,3-4H2,1-2H3,(H,18,24)(H,19,22)(H,20,23)
InChIKeyFDBGCADZTRPCMU-UHFFFAOYSA-N
XLogP1.55
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.36
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-acetamido-N-[1-(methylamino)-1,5-dioxopentan-2-yl]-5-(trifluoromethyl)thiophene-3-carboxamide?
The IUPAC name of 2-acetamido-N-[1-(methylamino)-1,5-dioxopentan-2-yl]-5-(trifluoromethyl)thiophene-3-carboxamide (CID 167232717) is 2-acetamido-N-[1-(methylamino)-1,5-dioxopentan-2-yl]-5-(trifluoromethyl)thiophene-3-carboxamide.
What is the SMILES notation for 2-acetamido-N-[1-(methylamino)-1,5-dioxopentan-2-yl]-5-(trifluoromethyl)thiophene-3-carboxamide?
The canonical SMILES for 2-acetamido-N-[1-(methylamino)-1,5-dioxopentan-2-yl]-5-(trifluoromethyl)thiophene-3-carboxamide is CNC(=O)C(CCC=O)NC(=O)c1cc(C(F)(F)F)sc1NC(C)=O.
What is the InChIKey of 2-acetamido-N-[1-(methylamino)-1,5-dioxopentan-2-yl]-5-(trifluoromethyl)thiophene-3-carboxamide?
The InChIKey is FDBGCADZTRPCMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N3O4S/c1-7(22)19-13-8(6-10(25-13)14(15,16)17)11(23)20-9(4-3-5-21)12(24)18-2/h5-6,9H,3-4H2,1-2H3,(H,18,24)(H,19,22)(H,20,23).
What are the key properties of 2-acetamido-N-[1-(methylamino)-1,5-dioxopentan-2-yl]-5-(trifluoromethyl)thiophene-3-carboxamide?
2-acetamido-N-[1-(methylamino)-1,5-dioxopentan-2-yl]-5-(trifluoromethyl)thiophene-3-carboxamide has a molecular weight of 379.36 g/mol, XLogP of 1.55, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-N-[1-(methylamino)-1,5-dioxopentan-2-yl]-5-(trifluoromethyl)thiophene-3-carboxamide is sourced from PubChem (CID 167232717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).