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

C23H25N3O3S2 — CID 46305288

IUPACmethyl 4,5-dimethyl-2-[2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylbutanoylamino]thiophene-3-carboxylate
SMILESCCC(Sc1cc(-c2ccccc2)nc(C)n1)C(=O)Nc1sc(C)c(C)c1C(=O)OC
InChIInChI=1S/C23H25N3O3S2/c1-6-18(21(27)26-22-20(23(28)29-5)13(2)14(3)30-22)31-19-12-17(24-15(4)25-19)16-10-8-7-9-11-16/h7-12,18H,6H2,1-5H3,(H,26,27)
InChIKeyBHGZEOCAKAAVGW-UHFFFAOYSA-N
MW455.61 g/mol
LogP5.43
Rot. Bonds7

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

methyl 4,5-dimethyl-2-[2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylbutanoylamino]thiophene-3-carboxylate (PubChem CID 46305288) has the molecular formula C23H25N3O3S2 and a molecular weight of 455.61 g/mol. Its IUPAC name is methyl 4,5-dimethyl-2-[2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylbutanoylamino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4,5-dimethyl-2-[2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylbutanoylamino]thiophene-3-carboxylate
PubChem CID46305288
Molecular FormulaC23H25N3O3S2
Molecular Weight455.61 g/mol
Exact Mass455.13
IUPAC Namemethyl 4,5-dimethyl-2-[2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylbutanoylamino]thiophene-3-carboxylate
SMILESCCC(Sc1cc(-c2ccccc2)nc(C)n1)C(=O)Nc1sc(C)c(C)c1C(=O)OC
InChIInChI=1S/C23H25N3O3S2/c1-6-18(21(27)26-22-20(23(28)29-5)13(2)14(3)30-22)31-19-12-17(24-15(4)25-19)16-10-8-7-9-11-16/h7-12,18H,6H2,1-5H3,(H,26,27)
InChIKeyBHGZEOCAKAAVGW-UHFFFAOYSA-N
XLogP5.43
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
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 methyl 4,5-dimethyl-2-[2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylbutanoylamino]thiophene-3-carboxylate with MolForge

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Related Compounds

N-(4-chlorophenyl)-2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylbutanamide
CID 46305138
N-(2-methylphenyl)-2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylbutanamide
CID 46305121
ethyl 4,5-dimethyl-2-[3-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylpropanoylamino]thiophene-3-carboxylate
CID 46305306
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylbutanamide
CID 46305252
ethyl 2-[2-[2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylbutanoylamino]-1,3-thiazol-4-yl]acetate
CID 46305259
N-[3-cyano-4-(4-methoxyphenyl)thiophen-2-yl]-2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylbutanamide
CID 46305295
N-(4-butylphenyl)-2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylbutanamide
CID 46305120
ethyl 2-[2-(6-phenylpyrimidin-4-yl)sulfanylbutanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 46305021
ethyl 4-phenyl-2-[2-(6-phenylpyrimidin-4-yl)sulfanylbutanoylamino]thiophene-3-carboxylate
CID 46305026
methyl 2-[2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanoylamino]-4,5-dimethylthiophene-3-carboxylate
CID 46304225
ethyl 4,5-dimethyl-2-[(6-methyl-2-phenylquinoline-4-carbonyl)amino]thiophene-3-carboxylate
CID 3165783
ethyl 4,5-dimethyl-2-[2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)butanoylamino]thiophene-3-carboxylate
CID 46300810

Frequently Asked Questions

What is the IUPAC name of methyl 4,5-dimethyl-2-[2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylbutanoylamino]thiophene-3-carboxylate?
The IUPAC name of methyl 4,5-dimethyl-2-[2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylbutanoylamino]thiophene-3-carboxylate (CID 46305288) is methyl 4,5-dimethyl-2-[2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylbutanoylamino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 4,5-dimethyl-2-[2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylbutanoylamino]thiophene-3-carboxylate?
The canonical SMILES for methyl 4,5-dimethyl-2-[2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylbutanoylamino]thiophene-3-carboxylate is CCC(Sc1cc(-c2ccccc2)nc(C)n1)C(=O)Nc1sc(C)c(C)c1C(=O)OC.
What is the InChIKey of methyl 4,5-dimethyl-2-[2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylbutanoylamino]thiophene-3-carboxylate?
The InChIKey is BHGZEOCAKAAVGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3S2/c1-6-18(21(27)26-22-20(23(28)29-5)13(2)14(3)30-22)31-19-12-17(24-15(4)25-19)16-10-8-7-9-11-16/h7-12,18H,6H2,1-5H3,(H,26,27).
What are the key properties of methyl 4,5-dimethyl-2-[2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylbutanoylamino]thiophene-3-carboxylate?
methyl 4,5-dimethyl-2-[2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylbutanoylamino]thiophene-3-carboxylate has a molecular weight of 455.61 g/mol, XLogP of 5.43, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,5-dimethyl-2-[2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylbutanoylamino]thiophene-3-carboxylate is sourced from PubChem (CID 46305288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).