4-(4-methylphenyl)-2-[2-(6-phenylpyrimidin-4-yl)sulfanylpropanoylamino]thiophene-3-carboxamide

C25H22N4O2S2 — CID 46305013

IUPAC4-(4-methylphenyl)-2-[2-(6-phenylpyrimidin-4-yl)sulfanylpropanoylamino]thiophene-3-carboxamide
SMILESCc1ccc(-c2csc(NC(=O)C(C)Sc3cc(-c4ccccc4)ncn3)c2C(N)=O)cc1
InChIInChI=1S/C25H22N4O2S2/c1-15-8-10-17(11-9-15)19-13-32-25(22(19)23(26)30)29-24(31)16(2)33-21-12-20(27-14-28-21)18-6-4-3-5-7-18/h3-14,16H,1-2H3,(H2,26,30)(H,29,31)
InChIKeyRSIQUZCNFWFPJF-UHFFFAOYSA-N
MW474.61 g/mol
LogP5.40
Rot. Bonds7

About 4-(4-methylphenyl)-2-[2-(6-phenylpyrimidin-4-yl)sulfanylpropanoylamino]thiophene-3-carboxamide

4-(4-methylphenyl)-2-[2-(6-phenylpyrimidin-4-yl)sulfanylpropanoylamino]thiophene-3-carboxamide (PubChem CID 46305013) has the molecular formula C25H22N4O2S2 and a molecular weight of 474.61 g/mol. Its IUPAC name is 4-(4-methylphenyl)-2-[2-(6-phenylpyrimidin-4-yl)sulfanylpropanoylamino]thiophene-3-carboxamide.

Molecular Properties

Compound Name4-(4-methylphenyl)-2-[2-(6-phenylpyrimidin-4-yl)sulfanylpropanoylamino]thiophene-3-carboxamide
PubChem CID46305013
Molecular FormulaC25H22N4O2S2
Molecular Weight474.61 g/mol
Exact Mass474.12
IUPAC Name4-(4-methylphenyl)-2-[2-(6-phenylpyrimidin-4-yl)sulfanylpropanoylamino]thiophene-3-carboxamide
SMILESCc1ccc(-c2csc(NC(=O)C(C)Sc3cc(-c4ccccc4)ncn3)c2C(N)=O)cc1
InChIInChI=1S/C25H22N4O2S2/c1-15-8-10-17(11-9-15)19-13-32-25(22(19)23(26)30)29-24(31)16(2)33-21-12-20(27-14-28-21)18-6-4-3-5-7-18/h3-14,16H,1-2H3,(H2,26,30)(H,29,31)
InChIKeyRSIQUZCNFWFPJF-UHFFFAOYSA-N
XLogP5.40
TPSA97.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.61
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-(6-phenylpyrimidin-4-yl)sulfanylpropanamide
CID 46304864
ethyl 4-phenyl-2-[2-(6-phenylpyrimidin-4-yl)sulfanylbutanoylamino]thiophene-3-carboxylate
CID 46305026
(2S)-N-(2,5-dimethylphenyl)-2-(6-phenylpyrimidin-4-yl)sulfanylpropanamide
CID 42353248
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(6-phenylpyrimidin-4-yl)sulfanylpropanamide
CID 46304865
(2R)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-(6-phenylpyrimidin-4-yl)sulfanylpropanamide
CID 42345603
ethyl 4-[2-(6-phenylpyrimidin-4-yl)sulfanylpropanoylamino]benzoate
CID 46304876
N-benzyl-2-(6-phenylpyrimidin-4-yl)sulfanylpropanamide
CID 46304873
ethyl 2-[[(2R)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanoyl]amino]-4-phenylthiophene-3-carboxylate
CID 2393164
methyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylpropanoylamino]thiophene-3-carboxylate
CID 46305285
2-[2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylpropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 46305278
N-[4-(dimethylsulfamoyl)phenyl]-2-(6-phenylpyrimidin-4-yl)sulfanylpropanamide
CID 46304878
(2R)-N-(2,5-dimethoxyphenyl)-2-(6-phenylpyrimidin-4-yl)sulfanylpropanamide
CID 42345655

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylphenyl)-2-[2-(6-phenylpyrimidin-4-yl)sulfanylpropanoylamino]thiophene-3-carboxamide?
The IUPAC name of 4-(4-methylphenyl)-2-[2-(6-phenylpyrimidin-4-yl)sulfanylpropanoylamino]thiophene-3-carboxamide (CID 46305013) is 4-(4-methylphenyl)-2-[2-(6-phenylpyrimidin-4-yl)sulfanylpropanoylamino]thiophene-3-carboxamide.
What is the SMILES notation for 4-(4-methylphenyl)-2-[2-(6-phenylpyrimidin-4-yl)sulfanylpropanoylamino]thiophene-3-carboxamide?
The canonical SMILES for 4-(4-methylphenyl)-2-[2-(6-phenylpyrimidin-4-yl)sulfanylpropanoylamino]thiophene-3-carboxamide is Cc1ccc(-c2csc(NC(=O)C(C)Sc3cc(-c4ccccc4)ncn3)c2C(N)=O)cc1.
What is the InChIKey of 4-(4-methylphenyl)-2-[2-(6-phenylpyrimidin-4-yl)sulfanylpropanoylamino]thiophene-3-carboxamide?
The InChIKey is RSIQUZCNFWFPJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O2S2/c1-15-8-10-17(11-9-15)19-13-32-25(22(19)23(26)30)29-24(31)16(2)33-21-12-20(27-14-28-21)18-6-4-3-5-7-18/h3-14,16H,1-2H3,(H2,26,30)(H,29,31).
What are the key properties of 4-(4-methylphenyl)-2-[2-(6-phenylpyrimidin-4-yl)sulfanylpropanoylamino]thiophene-3-carboxamide?
4-(4-methylphenyl)-2-[2-(6-phenylpyrimidin-4-yl)sulfanylpropanoylamino]thiophene-3-carboxamide has a molecular weight of 474.61 g/mol, XLogP of 5.40, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)-2-[2-(6-phenylpyrimidin-4-yl)sulfanylpropanoylamino]thiophene-3-carboxamide is sourced from PubChem (CID 46305013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).