ethyl 4,5-dimethyl-2-[3-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylpropanoylamino]thiophene-3-carboxylate

C23H25N3O3S2 — CID 46305306

IUPACethyl 4,5-dimethyl-2-[3-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylpropanoylamino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CCSc2cc(-c3ccccc3)nc(C)n2)sc(C)c1C
InChIInChI=1S/C23H25N3O3S2/c1-5-29-23(28)21-14(2)15(3)31-22(21)26-19(27)11-12-30-20-13-18(24-16(4)25-20)17-9-7-6-8-10-17/h6-10,13H,5,11-12H2,1-4H3,(H,26,27)
InChIKeyLOCRTUZKCMBDSC-UHFFFAOYSA-N
MW455.61 g/mol
LogP5.43
Rot. Bonds8

About ethyl 4,5-dimethyl-2-[3-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylpropanoylamino]thiophene-3-carboxylate

ethyl 4,5-dimethyl-2-[3-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylpropanoylamino]thiophene-3-carboxylate (PubChem CID 46305306) has the molecular formula C23H25N3O3S2 and a molecular weight of 455.61 g/mol. Its IUPAC name is ethyl 4,5-dimethyl-2-[3-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylpropanoylamino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4,5-dimethyl-2-[3-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylpropanoylamino]thiophene-3-carboxylate
PubChem CID46305306
Molecular FormulaC23H25N3O3S2
Molecular Weight455.61 g/mol
Exact Mass455.13
IUPAC Nameethyl 4,5-dimethyl-2-[3-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylpropanoylamino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CCSc2cc(-c3ccccc3)nc(C)n2)sc(C)c1C
InChIInChI=1S/C23H25N3O3S2/c1-5-29-23(28)21-14(2)15(3)31-22(21)26-19(27)11-12-30-20-13-18(24-16(4)25-20)17-9-7-6-8-10-17/h6-10,13H,5,11-12H2,1-4H3,(H,26,27)
InChIKeyLOCRTUZKCMBDSC-UHFFFAOYSA-N
XLogP5.43
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.61
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 4,5-dimethyl-2-[3-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylpropanoylamino]thiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 4,5-dimethyl-2-(3-phenylsulfanylpropanoylamino)thiophene-3-carboxylate
CID 2473560
ethyl 2-[3-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylpropanoylamino]-1,3-benzothiazole-6-carboxylate
CID 46305242
methyl 4,5-dimethyl-2-[2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylbutanoylamino]thiophene-3-carboxylate
CID 46305288
ethyl 4,5-dimethyl-2-[[2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 5138406
2-O-ethyl 4-O-methyl 5-[3-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 23889481
N-(3-chlorophenyl)-3-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylpropanamide
CID 46305207
N-(2,4-dichlorophenyl)-3-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylpropanamide
CID 46305213
diethyl 3-methyl-5-(3-phenylsulfanylpropanoylamino)thiophene-2,4-dicarboxylate
CID 23912731
N-(3-acetylphenyl)-3-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylpropanamide
CID 46305222
ethyl 5-acetyl-2-[[2-(4,6-diphenylpyrimidin-2-yl)sulfanylacetyl]amino]-4-methylthiophene-3-carboxylate
CID 45134660
3-(2-methyl-6-phenylpyrimidin-4-yl)sulfanyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 39774014
ethyl 4,5-dimethyl-2-[(6-methyl-2-phenylquinoline-4-carbonyl)amino]thiophene-3-carboxylate
CID 3165783

Frequently Asked Questions

What is the IUPAC name of ethyl 4,5-dimethyl-2-[3-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylpropanoylamino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4,5-dimethyl-2-[3-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylpropanoylamino]thiophene-3-carboxylate (CID 46305306) is ethyl 4,5-dimethyl-2-[3-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylpropanoylamino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4,5-dimethyl-2-[3-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylpropanoylamino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4,5-dimethyl-2-[3-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylpropanoylamino]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CCSc2cc(-c3ccccc3)nc(C)n2)sc(C)c1C.
What is the InChIKey of ethyl 4,5-dimethyl-2-[3-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylpropanoylamino]thiophene-3-carboxylate?
The InChIKey is LOCRTUZKCMBDSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3S2/c1-5-29-23(28)21-14(2)15(3)31-22(21)26-19(27)11-12-30-20-13-18(24-16(4)25-20)17-9-7-6-8-10-17/h6-10,13H,5,11-12H2,1-4H3,(H,26,27).
What are the key properties of ethyl 4,5-dimethyl-2-[3-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylpropanoylamino]thiophene-3-carboxylate?
ethyl 4,5-dimethyl-2-[3-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylpropanoylamino]thiophene-3-carboxylate has a molecular weight of 455.61 g/mol, XLogP of 5.43, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,5-dimethyl-2-[3-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylpropanoylamino]thiophene-3-carboxylate is sourced from PubChem (CID 46305306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).