N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-5-nitro-2-(trifluoromethyl)pyridin-4-amine

C10H8F3N3O4S — CID 106749415

IUPACN-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-5-nitro-2-(trifluoromethyl)pyridin-4-amine
SMILESO=[N+]([O-])c1cnc(C(F)(F)F)cc1NC1C=CS(=O)(=O)C1
InChIInChI=1S/C10H8F3N3O4S/c11-10(12,13)9-3-7(8(4-14-9)16(17)18)15-6-1-2-21(19,20)5-6/h1-4,6H,5H2,(H,14,15)
InChIKeyHTKQLVDGQAWRLK-UHFFFAOYSA-N
MW323.25 g/mol
LogP1.73
Rot. Bonds3

About N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-5-nitro-2-(trifluoromethyl)pyridin-4-amine

N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-5-nitro-2-(trifluoromethyl)pyridin-4-amine (PubChem CID 106749415) has the molecular formula C10H8F3N3O4S and a molecular weight of 323.25 g/mol. Its IUPAC name is N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-5-nitro-2-(trifluoromethyl)pyridin-4-amine.

Molecular Properties

Compound NameN-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-5-nitro-2-(trifluoromethyl)pyridin-4-amine
PubChem CID106749415
Molecular FormulaC10H8F3N3O4S
Molecular Weight323.25 g/mol
Exact Mass323.02
IUPAC NameN-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-5-nitro-2-(trifluoromethyl)pyridin-4-amine
SMILESO=[N+]([O-])c1cnc(C(F)(F)F)cc1NC1C=CS(=O)(=O)C1
InChIInChI=1S/C10H8F3N3O4S/c11-10(12,13)9-3-7(8(4-14-9)16(17)18)15-6-1-2-21(19,20)5-6/h1-4,6H,5H2,(H,14,15)
InChIKeyHTKQLVDGQAWRLK-UHFFFAOYSA-N
XLogP1.73
TPSA102.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.25
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3S)-N-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-1,1-dioxo-2,3-dihydrothiophen-3-amine
CID 9114084
(3R)-N-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-1,1-dioxo-2,3-dihydrothiophen-3-amine
CID 9114085
N-cyclohexyl-5-nitro-2-(trifluoromethyl)pyridin-4-amine
CID 106748879
(3R)-N-(4-fluoro-2-nitrophenyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine
CID 25468652
6-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]-5-nitropyridine-3-carboxylic acid
CID 81437711
5-nitro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)-2-(trifluoromethyl)pyridin-4-amine
CID 106749479
N-(cyclopentylmethyl)-5-nitro-2-(trifluoromethyl)pyridin-4-amine
CID 106748967
4-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]-3-nitrobenzaldehyde
CID 78910814
N-(2-cyclobutylethyl)-5-nitro-2-(trifluoromethyl)pyridin-4-amine
CID 106749604
5-nitro-N-(pyrrolidin-3-ylmethyl)-2-(trifluoromethyl)pyridin-4-amine
CID 106749939
2-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]propane-1,3-diol
CID 106749403
2-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]propanamide
CID 106748995

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-5-nitro-2-(trifluoromethyl)pyridin-4-amine?
The IUPAC name of N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-5-nitro-2-(trifluoromethyl)pyridin-4-amine (CID 106749415) is N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-5-nitro-2-(trifluoromethyl)pyridin-4-amine.
What is the SMILES notation for N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-5-nitro-2-(trifluoromethyl)pyridin-4-amine?
The canonical SMILES for N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-5-nitro-2-(trifluoromethyl)pyridin-4-amine is O=[N+]([O-])c1cnc(C(F)(F)F)cc1NC1C=CS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-5-nitro-2-(trifluoromethyl)pyridin-4-amine?
The InChIKey is HTKQLVDGQAWRLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3N3O4S/c11-10(12,13)9-3-7(8(4-14-9)16(17)18)15-6-1-2-21(19,20)5-6/h1-4,6H,5H2,(H,14,15).
What are the key properties of N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-5-nitro-2-(trifluoromethyl)pyridin-4-amine?
N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-5-nitro-2-(trifluoromethyl)pyridin-4-amine has a molecular weight of 323.25 g/mol, XLogP of 1.73, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-5-nitro-2-(trifluoromethyl)pyridin-4-amine is sourced from PubChem (CID 106749415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).