methyl 2-[[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

C17H16F3N3O3S2 — CID 1037969

IUPACmethyl 2-[[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CSc2nc(C)cc(C(F)(F)F)n2)sc2c1CCC2
InChIInChI=1S/C17H16F3N3O3S2/c1-8-6-11(17(18,19)20)22-16(21-8)27-7-12(24)23-14-13(15(25)26-2)9-4-3-5-10(9)28-14/h6H,3-5,7H2,1-2H3,(H,23,24)
InChIKeyUECZUAJHZBYSHK-UHFFFAOYSA-N
MW431.46 g/mol
LogP3.87
Rot. Bonds5

About methyl 2-[[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

methyl 2-[[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 1037969) has the molecular formula C17H16F3N3O3S2 and a molecular weight of 431.46 g/mol. Its IUPAC name is methyl 2-[[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
PubChem CID1037969
Molecular FormulaC17H16F3N3O3S2
Molecular Weight431.46 g/mol
Exact Mass431.06
IUPAC Namemethyl 2-[[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CSc2nc(C)cc(C(F)(F)F)n2)sc2c1CCC2
InChIInChI=1S/C17H16F3N3O3S2/c1-8-6-11(17(18,19)20)22-16(21-8)27-7-12(24)23-14-13(15(25)26-2)9-4-3-5-10(9)28-14/h6H,3-5,7H2,1-2H3,(H,23,24)
InChIKeyUECZUAJHZBYSHK-UHFFFAOYSA-N
XLogP3.87
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.46
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-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-cyano-5-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-3-methylthiophene-2-carboxylate
CID 2004038
Ethyl 4-cyano-3-methyl-5-[({[4-methyl-6-(trifluoromethyl)-2-pyrimidinyl]thio}acetyl)amino]-2-thiophenecarboxylate
CID 2224508
2-[2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 2945351
Ethyl 4,5-dimethyl-2-[({[4-phenyl-6-(trifluoromethyl)-2-pyrimidinyl]sulfanyl}acetyl)amino]-3-thiophenecarboxylate
CID 3143648
2-Ethyl 4-methyl 3-methyl-5-[(2-{[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}propanoyl)amino]thiophene-2,4-dicarboxylate
CID 3145726
Methyl 5-(diethylcarbamoyl)-4-methyl-2-[(2-{[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}propanoyl)amino]thiophene-3-carboxylate
CID 3145736
Methyl 2-({[(4,6-dimethyl-2-pyrimidinyl)amino]carbonothioyl}amino)-4-ethyl-5-methyl-3-thiophenecarboxylate
CID 2207742
methyl 2-({[7-(difluoromethyl)-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]carbonyl}amino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 1093927
Ethyl 2-[[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]amino]-5-ethyl-4-methylthiophene-3-carboxylate
CID 2094413
Ethyl 2-({[(4,6-dimethyl-2-pyrimidinyl)thio]acetyl}amino)-4-phenyl-3-thiophenecarboxylate
CID 2130669
Propyl 5-(dimethylcarbamoyl)-4-methyl-2-[(2-{[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}propanoyl)amino]thiophene-3-carboxylate
CID 3145727
2-[2-(4,6-Diamino-pyrimidin-2-ylsulfanyl)-acetylamino]-4-phenyl-thiophene-3-carboxylic acid ethyl ester
CID 3168202

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 1037969) is methyl 2-[[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is COC(=O)c1c(NC(=O)CSc2nc(C)cc(C(F)(F)F)n2)sc2c1CCC2.
What is the InChIKey of methyl 2-[[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The InChIKey is UECZUAJHZBYSHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N3O3S2/c1-8-6-11(17(18,19)20)22-16(21-8)27-7-12(24)23-14-13(15(25)26-2)9-4-3-5-10(9)28-14/h6H,3-5,7H2,1-2H3,(H,23,24).
What are the key properties of methyl 2-[[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
methyl 2-[[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 431.46 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 1037969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).