ethyl 2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-4-phenylthiophene-3-carboxylate

C21H21N3O3S2 — CID 2130669

IUPACethyl 2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-4-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)csc1NC(=O)CSc1nc(C)cc(C)n1
InChIInChI=1S/C21H21N3O3S2/c1-4-27-20(26)18-16(15-8-6-5-7-9-15)11-28-19(18)24-17(25)12-29-21-22-13(2)10-14(3)23-21/h5-11H,4,12H2,1-3H3,(H,24,25)
InChIKeyKKHCZWRKUPKKFB-UHFFFAOYSA-N
MW427.55 g/mol
LogP4.73
Rot. Bonds7

About ethyl 2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-4-phenylthiophene-3-carboxylate

ethyl 2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-4-phenylthiophene-3-carboxylate (PubChem CID 2130669) has the molecular formula C21H21N3O3S2 and a molecular weight of 427.55 g/mol. Its IUPAC name is ethyl 2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-4-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-4-phenylthiophene-3-carboxylate
PubChem CID2130669
Molecular FormulaC21H21N3O3S2
Molecular Weight427.55 g/mol
Exact Mass427.10
IUPAC Nameethyl 2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-4-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)csc1NC(=O)CSc1nc(C)cc(C)n1
InChIInChI=1S/C21H21N3O3S2/c1-4-27-20(26)18-16(15-8-6-5-7-9-15)11-28-19(18)24-17(25)12-29-21-22-13(2)10-14(3)23-21/h5-11H,4,12H2,1-3H3,(H,24,25)
InChIKeyKKHCZWRKUPKKFB-UHFFFAOYSA-N
XLogP4.73
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

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Related Compounds

Methyl 2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]benzoate
CID 684283
Ethyl 5-amino-2-(methylsulfanyl)-4-phenylthieno[2,3-d]pyrimidine-6-carboxylate
CID 3440881
Ethyl 4-phenyl-2-(phenylamino)thiazole-5-carboxylate
CID 10853437
2-[[[(6-Methyl-2-pyridinyl)amino]-sulfanylidenemethyl]amino]-5-phenyl-3-thiophenecarboxylic acid ethyl ester
CID 990429
Methyl 2-[({[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}acetyl)amino]benzoate
CID 1140816
Methylethyl 4-{2-[4-(2-thienyl)-6-(trifluoromethyl)pyrimidin-2-ylthio]acetylam ino}benzoate
CID 1152409
Methyl 2-[[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]amino]-4-phenylthiophene-3-carboxylate
CID 1632519
Ethyl 4-cyano-5-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-3-methylthiophene-2-carboxylate
CID 2004038
2-[[1-oxo-2-(2-pyrimidinylthio)ethyl]amino]-6-(phenylmethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid ethyl ester
CID 2007903
Ethyl 4-cyano-3-methyl-5-[({[4-methyl-6-(trifluoromethyl)-2-pyrimidinyl]thio}acetyl)amino]-2-thiophenecarboxylate
CID 2224508
Ethyl 4,5-dimethyl-2-[(2-quinazolin-4-ylsulfanylacetyl)amino]thiophene-3-carboxylate
CID 2361759
Methyl 4,5-dimethyl-2-[(2-quinazolin-4-ylsulfanylacetyl)amino]thiophene-3-carboxylate
CID 2412452

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-4-phenylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-4-phenylthiophene-3-carboxylate (CID 2130669) is ethyl 2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-4-phenylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-4-phenylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-4-phenylthiophene-3-carboxylate is CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)CSc1nc(C)cc(C)n1.
What is the InChIKey of ethyl 2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-4-phenylthiophene-3-carboxylate?
The InChIKey is KKHCZWRKUPKKFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3S2/c1-4-27-20(26)18-16(15-8-6-5-7-9-15)11-28-19(18)24-17(25)12-29-21-22-13(2)10-14(3)23-21/h5-11H,4,12H2,1-3H3,(H,24,25).
What are the key properties of ethyl 2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-4-phenylthiophene-3-carboxylate?
ethyl 2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-4-phenylthiophene-3-carboxylate has a molecular weight of 427.55 g/mol, XLogP of 4.73, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-4-phenylthiophene-3-carboxylate is sourced from PubChem (CID 2130669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).