ethyl 4-carbamoyl-3-methyl-5-[2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoylamino]thiophene-2-carboxylate

C23H21F3N4O4S2 — CID 2945464

IUPACethyl 4-carbamoyl-3-methyl-5-[2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoylamino]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)C(C)Sc2nc(-c3ccccc3)cc(C(F)(F)F)n2)c(C(N)=O)c1C
InChIInChI=1S/C23H21F3N4O4S2/c1-4-34-21(33)17-11(2)16(18(27)31)20(36-17)30-19(32)12(3)35-22-28-14(13-8-6-5-7-9-13)10-15(29-22)23(24,25)26/h5-10,12H,4H2,1-3H3,(H2,27,31)(H,30,32)
InChIKeyNYAZFIPMDSLNMN-UHFFFAOYSA-N
MW538.57 g/mol
LogP4.93
Rot. Bonds8

About ethyl 4-carbamoyl-3-methyl-5-[2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoylamino]thiophene-2-carboxylate

ethyl 4-carbamoyl-3-methyl-5-[2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoylamino]thiophene-2-carboxylate (PubChem CID 2945464) has the molecular formula C23H21F3N4O4S2 and a molecular weight of 538.57 g/mol. Its IUPAC name is ethyl 4-carbamoyl-3-methyl-5-[2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoylamino]thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-carbamoyl-3-methyl-5-[2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoylamino]thiophene-2-carboxylate
PubChem CID2945464
Molecular FormulaC23H21F3N4O4S2
Molecular Weight538.57 g/mol
Exact Mass538.10
IUPAC Nameethyl 4-carbamoyl-3-methyl-5-[2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoylamino]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)C(C)Sc2nc(-c3ccccc3)cc(C(F)(F)F)n2)c(C(N)=O)c1C
InChIInChI=1S/C23H21F3N4O4S2/c1-4-34-21(33)17-11(2)16(18(27)31)20(36-17)30-19(32)12(3)35-22-28-14(13-8-6-5-7-9-13)10-15(29-22)23(24,25)26/h5-10,12H,4H2,1-3H3,(H2,27,31)(H,30,32)
InChIKeyNYAZFIPMDSLNMN-UHFFFAOYSA-N
XLogP4.93
TPSA124.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.57
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl 4-carbamoyl-3-methyl-5-[2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoylamino]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

2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-propylpropanamide
CID 3145663
N-(2,4-dichlorophenyl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
CID 3145589
diethyl 3-methyl-5-[[(2R)-2-pyrimidin-2-ylsulfanylpropanoyl]amino]thiophene-2,4-dicarboxylate
CID 41072512
(2S)-N-benzyl-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
CID 1152152
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
CID 3145626
ethyl 5-(1,3-benzothiazole-2-carbonylamino)-4-carbamoyl-3-methylthiophene-2-carboxylate
CID 7521205
(2S)-N-[4-(ethylsulfamoyl)phenyl]-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
CID 1152230
(2S)-N-[4-(dimethylamino)phenyl]-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
CID 1152241
(2S)-N-(3-acetylphenyl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
CID 1152091
(2S)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-pyridin-3-ylpropanamide
CID 993284
diethyl 3-methyl-5-[[(2R)-2-(4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylpropanoyl]amino]thiophene-2,4-dicarboxylate
CID 92509631
2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[4-(piperidine-1-carbonyl)phenyl]propanamide
CID 2945010

Frequently Asked Questions

What is the IUPAC name of ethyl 4-carbamoyl-3-methyl-5-[2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoylamino]thiophene-2-carboxylate?
The IUPAC name of ethyl 4-carbamoyl-3-methyl-5-[2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoylamino]thiophene-2-carboxylate (CID 2945464) is ethyl 4-carbamoyl-3-methyl-5-[2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoylamino]thiophene-2-carboxylate.
What is the SMILES notation for ethyl 4-carbamoyl-3-methyl-5-[2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoylamino]thiophene-2-carboxylate?
The canonical SMILES for ethyl 4-carbamoyl-3-methyl-5-[2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoylamino]thiophene-2-carboxylate is CCOC(=O)c1sc(NC(=O)C(C)Sc2nc(-c3ccccc3)cc(C(F)(F)F)n2)c(C(N)=O)c1C.
What is the InChIKey of ethyl 4-carbamoyl-3-methyl-5-[2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoylamino]thiophene-2-carboxylate?
The InChIKey is NYAZFIPMDSLNMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N4O4S2/c1-4-34-21(33)17-11(2)16(18(27)31)20(36-17)30-19(32)12(3)35-22-28-14(13-8-6-5-7-9-13)10-15(29-22)23(24,25)26/h5-10,12H,4H2,1-3H3,(H2,27,31)(H,30,32).
What are the key properties of ethyl 4-carbamoyl-3-methyl-5-[2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoylamino]thiophene-2-carboxylate?
ethyl 4-carbamoyl-3-methyl-5-[2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoylamino]thiophene-2-carboxylate has a molecular weight of 538.57 g/mol, XLogP of 4.93, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-carbamoyl-3-methyl-5-[2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoylamino]thiophene-2-carboxylate is sourced from PubChem (CID 2945464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).