2-methylthiophene;1-(5-methylthiophen-2-yl)ethanone;(NZ)-N-[1-(5-methylthiophen-2-yl)ethylidene]hydroxylamine;3-methyl-4-[[2,2,2-trifluoro-1-(5-methylthiophen-2-yl)ethyl]amino]cyclobut-3-ene-1,2-dione;2,2,2-trifluoro-1-(5-methylthiophen-2-yl)ethanamine

C38H41F6N3O4S5 — CID 172919738

IUPAC2-methylthiophene;1-(5-methylthiophen-2-yl)ethanone;(NZ)-N-[1-(5-methylthiophen-2-yl)ethylidene]hydroxylamine;3-methyl-4-[[2,2,2-trifluoro-1-(5-methylthiophen-2-yl)ethyl]amino]cyclobut-3-ene-1,2-dione;2,2,2-trifluoro-1-(5-methylthiophen-2-yl)ethanamine
SMILESC/C(=N/O)c1ccc(C)s1.CC(=O)c1ccc(C)s1.Cc1ccc(C(N)C(F)(F)F)s1.Cc1ccc(C(Nc2c(C)c(=O)c2=O)C(F)(F)F)s1.Cc1cccs1
InChIInChI=1S/C12H10F3NO2S.C7H8F3NS.C7H9NOS.C7H8OS.C5H6S/c1-5-3-4-7(19-5)11(12(13,14)15)16-8-6(2)9(17)10(8)18;1-4-2-3-5(12-4)6(11)7(8,9)10;1-5-3-4-7(10-5)6(2)8-9;1-5-3-4-7(9-5)6(2)8;1-5-3-2-4-6-5/h3-4,11,16H,1-2H3;2-3,6H,11H2,1H3;3-4,9H,1-2H3;3-4H,1-2H3;2-4H,1H3/b;;8-6-;;
InChIKeyXIOMCZKTMHNEDF-LRARSEEQSA-N
MW878.09 g/mol
LogP11.87
Rot. Bonds6

About 2-methylthiophene;1-(5-methylthiophen-2-yl)ethanone;(NZ)-N-[1-(5-methylthiophen-2-yl)ethylidene]hydroxylamine;3-methyl-4-[[2,2,2-trifluoro-1-(5-methylthiophen-2-yl)ethyl]amino]cyclobut-3-ene-1,2-dione;2,2,2-trifluoro-1-(5-methylthiophen-2-yl)ethanamine

2-methylthiophene;1-(5-methylthiophen-2-yl)ethanone;(NZ)-N-[1-(5-methylthiophen-2-yl)ethylidene]hydroxylamine;3-methyl-4-[[2,2,2-trifluoro-1-(5-methylthiophen-2-yl)ethyl]amino]cyclobut-3-ene-1,2-dione;2,2,2-trifluoro-1-(5-methylthiophen-2-yl)ethanamine (PubChem CID 172919738) has the molecular formula C38H41F6N3O4S5 and a molecular weight of 878.09 g/mol. Its IUPAC name is 2-methylthiophene;1-(5-methylthiophen-2-yl)ethanone;(NZ)-N-[1-(5-methylthiophen-2-yl)ethylidene]hydroxylamine;3-methyl-4-[[2,2,2-trifluoro-1-(5-methylthiophen-2-yl)ethyl]amino]cyclobut-3-ene-1,2-dione;2,2,2-trifluoro-1-(5-methylthiophen-2-yl)ethanamine.

Molecular Properties

Compound Name2-methylthiophene;1-(5-methylthiophen-2-yl)ethanone;(NZ)-N-[1-(5-methylthiophen-2-yl)ethylidene]hydroxylamine;3-methyl-4-[[2,2,2-trifluoro-1-(5-methylthiophen-2-yl)ethyl]amino]cyclobut-3-ene-1,2-dione;2,2,2-trifluoro-1-(5-methylthiophen-2-yl)ethanamine
PubChem CID172919738
Molecular FormulaC38H41F6N3O4S5
Molecular Weight878.09 g/mol
Exact Mass877.16
IUPAC Name2-methylthiophene;1-(5-methylthiophen-2-yl)ethanone;(NZ)-N-[1-(5-methylthiophen-2-yl)ethylidene]hydroxylamine;3-methyl-4-[[2,2,2-trifluoro-1-(5-methylthiophen-2-yl)ethyl]amino]cyclobut-3-ene-1,2-dione;2,2,2-trifluoro-1-(5-methylthiophen-2-yl)ethanamine
SMILESC/C(=N/O)c1ccc(C)s1.CC(=O)c1ccc(C)s1.Cc1ccc(C(N)C(F)(F)F)s1.Cc1ccc(C(Nc2c(C)c(=O)c2=O)C(F)(F)F)s1.Cc1cccs1
InChIInChI=1S/C12H10F3NO2S.C7H8F3NS.C7H9NOS.C7H8OS.C5H6S/c1-5-3-4-7(19-5)11(12(13,14)15)16-8-6(2)9(17)10(8)18;1-4-2-3-5(12-4)6(11)7(8,9)10;1-5-3-4-7(10-5)6(2)8-9;1-5-3-4-7(9-5)6(2)8;1-5-3-2-4-6-5/h3-4,11,16H,1-2H3;2-3,6H,11H2,1H3;3-4,9H,1-2H3;3-4H,1-2H3;2-4H,1H3/b;;8-6-;;
InChIKeyXIOMCZKTMHNEDF-LRARSEEQSA-N
XLogP11.87
TPSA121.85 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500878.09
LogP ≤ 511.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-methylthiophene;1-(5-methylthiophen-2-yl)ethanone;(NZ)-N-[1-(5-methylthiophen-2-yl)ethylidene]hydroxylamine;3-methyl-4-[[2,2,2-trifluoro-1-(5-methylthiophen-2-yl)ethyl]amino]cyclobut-3-ene-1,2-dione;2,2,2-trifluoro-1-(5-methylthiophen-2-yl)ethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(NE)-N-[1-(5-methylthiophen-2-yl)ethylidene]hydroxylamine;2,2,2-trifluoro-1-(5-methylthiophen-2-yl)ethanamine
CID 123945968
5-ethyl-3-(5-methylthiophen-2-yl)-1,2-oxazole;methyl propanoate;2-methylthiophene;1-(5-methylthiophen-2-yl)ethanone;(NE)-N-[1-(5-methylthiophen-2-yl)ethylidene]hydroxylamine;propanoic acid
CID 172951407
(3R)-3-amino-2,2-difluoro-3-(5-methylthiophen-2-yl)propanoic acid
CID 130611404
5-acetylthiophene-2-carbonitrile;5-(1-aminoethyl)thiophene-2-carbonitrile;5-[(E)-N-hydroxy-C-methylcarbonimidoyl]thiophene-2-carbonitrile;hydrochloride
CID 172966355
[2,2-difluoro-1-(5-methylthiophen-2-yl)propyl]hydrazine
CID 130691531
2-methylthiophene;urea
CID 162125784
5-acetylthiophene-2-carboxylic acid;carbanide;methane;methyl 5-acetylthiophene-2-carboxylate;methyl 5-(1-aminoethyl)thiophene-2-carboxylate;methyl 5-(N-hydroxy-C-methylcarbonimidoyl)thiophene-2-carboxylate;palladium;trihydrate
CID 160541112
N'-[1-(5-methylthiophen-2-yl)ethylideneamino]oxamide
CID 5092659
(2R)-2-[(2,2,2-trifluoro-1-thiophen-2-ylethyl)amino]propanamide
CID 150817803
2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-[1-(5-methylthiophen-2-yl)ethyl]butanamide
CID 76921352
3-amino-3-hydroxyimino-2,2-dimethyl-N-[1-(5-methylthiophen-2-yl)ethyl]propanamide
CID 76921299
1-amino-1-thiophen-2-ylpropan-2-one
CID 55294508

Frequently Asked Questions

What is the IUPAC name of 2-methylthiophene;1-(5-methylthiophen-2-yl)ethanone;(NZ)-N-[1-(5-methylthiophen-2-yl)ethylidene]hydroxylamine;3-methyl-4-[[2,2,2-trifluoro-1-(5-methylthiophen-2-yl)ethyl]amino]cyclobut-3-ene-1,2-dione;2,2,2-trifluoro-1-(5-methylthiophen-2-yl)ethanamine?
The IUPAC name of 2-methylthiophene;1-(5-methylthiophen-2-yl)ethanone;(NZ)-N-[1-(5-methylthiophen-2-yl)ethylidene]hydroxylamine;3-methyl-4-[[2,2,2-trifluoro-1-(5-methylthiophen-2-yl)ethyl]amino]cyclobut-3-ene-1,2-dione;2,2,2-trifluoro-1-(5-methylthiophen-2-yl)ethanamine (CID 172919738) is 2-methylthiophene;1-(5-methylthiophen-2-yl)ethanone;(NZ)-N-[1-(5-methylthiophen-2-yl)ethylidene]hydroxylamine;3-methyl-4-[[2,2,2-trifluoro-1-(5-methylthiophen-2-yl)ethyl]amino]cyclobut-3-ene-1,2-dione;2,2,2-trifluoro-1-(5-methylthiophen-2-yl)ethanamine.
What is the SMILES notation for 2-methylthiophene;1-(5-methylthiophen-2-yl)ethanone;(NZ)-N-[1-(5-methylthiophen-2-yl)ethylidene]hydroxylamine;3-methyl-4-[[2,2,2-trifluoro-1-(5-methylthiophen-2-yl)ethyl]amino]cyclobut-3-ene-1,2-dione;2,2,2-trifluoro-1-(5-methylthiophen-2-yl)ethanamine?
The canonical SMILES for 2-methylthiophene;1-(5-methylthiophen-2-yl)ethanone;(NZ)-N-[1-(5-methylthiophen-2-yl)ethylidene]hydroxylamine;3-methyl-4-[[2,2,2-trifluoro-1-(5-methylthiophen-2-yl)ethyl]amino]cyclobut-3-ene-1,2-dione;2,2,2-trifluoro-1-(5-methylthiophen-2-yl)ethanamine is C/C(=N/O)c1ccc(C)s1.CC(=O)c1ccc(C)s1.Cc1ccc(C(N)C(F)(F)F)s1.Cc1ccc(C(Nc2c(C)c(=O)c2=O)C(F)(F)F)s1.Cc1cccs1.
What is the InChIKey of 2-methylthiophene;1-(5-methylthiophen-2-yl)ethanone;(NZ)-N-[1-(5-methylthiophen-2-yl)ethylidene]hydroxylamine;3-methyl-4-[[2,2,2-trifluoro-1-(5-methylthiophen-2-yl)ethyl]amino]cyclobut-3-ene-1,2-dione;2,2,2-trifluoro-1-(5-methylthiophen-2-yl)ethanamine?
The InChIKey is XIOMCZKTMHNEDF-LRARSEEQSA-N. The full InChI is InChI=1S/C12H10F3NO2S.C7H8F3NS.C7H9NOS.C7H8OS.C5H6S/c1-5-3-4-7(19-5)11(12(13,14)15)16-8-6(2)9(17)10(8)18;1-4-2-3-5(12-4)6(11)7(8,9)10;1-5-3-4-7(10-5)6(2)8-9;1-5-3-4-7(9-5)6(2)8;1-5-3-2-4-6-5/h3-4,11,16H,1-2H3;2-3,6H,11H2,1H3;3-4,9H,1-2H3;3-4H,1-2H3;2-4H,1H3/b;;8-6-;;.
What are the key properties of 2-methylthiophene;1-(5-methylthiophen-2-yl)ethanone;(NZ)-N-[1-(5-methylthiophen-2-yl)ethylidene]hydroxylamine;3-methyl-4-[[2,2,2-trifluoro-1-(5-methylthiophen-2-yl)ethyl]amino]cyclobut-3-ene-1,2-dione;2,2,2-trifluoro-1-(5-methylthiophen-2-yl)ethanamine?
2-methylthiophene;1-(5-methylthiophen-2-yl)ethanone;(NZ)-N-[1-(5-methylthiophen-2-yl)ethylidene]hydroxylamine;3-methyl-4-[[2,2,2-trifluoro-1-(5-methylthiophen-2-yl)ethyl]amino]cyclobut-3-ene-1,2-dione;2,2,2-trifluoro-1-(5-methylthiophen-2-yl)ethanamine has a molecular weight of 878.09 g/mol, XLogP of 11.87, 6 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylthiophene;1-(5-methylthiophen-2-yl)ethanone;(NZ)-N-[1-(5-methylthiophen-2-yl)ethylidene]hydroxylamine;3-methyl-4-[[2,2,2-trifluoro-1-(5-methylthiophen-2-yl)ethyl]amino]cyclobut-3-ene-1,2-dione;2,2,2-trifluoro-1-(5-methylthiophen-2-yl)ethanamine is sourced from PubChem (CID 172919738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).