methyl 3-[2-[2-(trifluoromethyl)benzimidazol-1-yl]ethylcarbamoylamino]thiophene-2-carboxylate

C17H15F3N4O3S — CID 46287133

IUPACmethyl 3-[2-[2-(trifluoromethyl)benzimidazol-1-yl]ethylcarbamoylamino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)NCCn1c(C(F)(F)F)nc2ccccc21
InChIInChI=1S/C17H15F3N4O3S/c1-27-14(25)13-11(6-9-28-13)23-16(26)21-7-8-24-12-5-3-2-4-10(12)22-15(24)17(18,19)20/h2-6,9H,7-8H2,1H3,(H2,21,23,26)
InChIKeyQBSCRSULHFCKMX-UHFFFAOYSA-N
MW412.39 g/mol
LogP3.72
Rot. Bonds5

About methyl 3-[2-[2-(trifluoromethyl)benzimidazol-1-yl]ethylcarbamoylamino]thiophene-2-carboxylate

methyl 3-[2-[2-(trifluoromethyl)benzimidazol-1-yl]ethylcarbamoylamino]thiophene-2-carboxylate (PubChem CID 46287133) has the molecular formula C17H15F3N4O3S and a molecular weight of 412.39 g/mol. Its IUPAC name is methyl 3-[2-[2-(trifluoromethyl)benzimidazol-1-yl]ethylcarbamoylamino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[2-[2-(trifluoromethyl)benzimidazol-1-yl]ethylcarbamoylamino]thiophene-2-carboxylate
PubChem CID46287133
Molecular FormulaC17H15F3N4O3S
Molecular Weight412.39 g/mol
Exact Mass412.08
IUPAC Namemethyl 3-[2-[2-(trifluoromethyl)benzimidazol-1-yl]ethylcarbamoylamino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)NCCn1c(C(F)(F)F)nc2ccccc21
InChIInChI=1S/C17H15F3N4O3S/c1-27-14(25)13-11(6-9-28-13)23-16(26)21-7-8-24-12-5-3-2-4-10(12)22-15(24)17(18,19)20/h2-6,9H,7-8H2,1H3,(H2,21,23,26)
InChIKeyQBSCRSULHFCKMX-UHFFFAOYSA-N
XLogP3.72
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.39
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 3-[2-[2-(trifluoromethyl)benzimidazol-1-yl]ethylcarbamoylamino]thiophene-2-carboxylate 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

Ethyl 4-thiophen-3-yl-2-(trifluoromethyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 155548797
Ethyl 4,5-dimethyl-2-[[2-[2-[2-(trifluoromethyl)benzimidazol-1-yl]acetyl]oxyacetyl]amino]thiophene-3-carboxylate
CID 4264682
Ethyl 4-thiophen-2-yl-2-(trifluoromethyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 155531757
1,1,1-Trifluoropropan-2-yl 2-methyl-4-thiophen-2-yl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 155533193
2,2,2-Trifluoroethyl 2-methyl-4-thiophen-3-yl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 155533214
1,1,1,3,3,3-Hexafluoropropan-2-yl 2-methyl-4-thiophen-2-yl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 155556008
2,2,2-Trifluoroethyl 2-methyl-4-thiophen-2-yl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 155559181
Ethyl 7,8-difluoro-2-methyl-4-thiophen-3-yl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 172454029
Ethyl 7,8-difluoro-2-methyl-4-thiophen-2-yl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 172466904
3-(1H-benzimidazol-2-yl)propyl thiophene-2-carboxylate
CID 589381
Ethyl 5-(dimethylcarbamoyl)-4-methyl-2-[[2-(2-propylbenzimidazol-1-yl)acetyl]amino]thiophene-3-carboxylate
CID 16253060
methyl 3-({[3-(3-ethyl-3H-imidazo[4,5-b]pyridin-2-yl)-1-pyrrolidinyl]carbonyl}amino)-2-thiophenecarboxylate
CID 53191255

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[2-(trifluoromethyl)benzimidazol-1-yl]ethylcarbamoylamino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[2-[2-(trifluoromethyl)benzimidazol-1-yl]ethylcarbamoylamino]thiophene-2-carboxylate (CID 46287133) is methyl 3-[2-[2-(trifluoromethyl)benzimidazol-1-yl]ethylcarbamoylamino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[2-[2-(trifluoromethyl)benzimidazol-1-yl]ethylcarbamoylamino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[2-[2-(trifluoromethyl)benzimidazol-1-yl]ethylcarbamoylamino]thiophene-2-carboxylate is COC(=O)c1sccc1NC(=O)NCCn1c(C(F)(F)F)nc2ccccc21.
What is the InChIKey of methyl 3-[2-[2-(trifluoromethyl)benzimidazol-1-yl]ethylcarbamoylamino]thiophene-2-carboxylate?
The InChIKey is QBSCRSULHFCKMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N4O3S/c1-27-14(25)13-11(6-9-28-13)23-16(26)21-7-8-24-12-5-3-2-4-10(12)22-15(24)17(18,19)20/h2-6,9H,7-8H2,1H3,(H2,21,23,26).
What are the key properties of methyl 3-[2-[2-(trifluoromethyl)benzimidazol-1-yl]ethylcarbamoylamino]thiophene-2-carboxylate?
methyl 3-[2-[2-(trifluoromethyl)benzimidazol-1-yl]ethylcarbamoylamino]thiophene-2-carboxylate has a molecular weight of 412.39 g/mol, XLogP of 3.72, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[2-(trifluoromethyl)benzimidazol-1-yl]ethylcarbamoylamino]thiophene-2-carboxylate is sourced from PubChem (CID 46287133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).