methyl 4-methyl-3-[(2-thieno[3,2-d]pyrimidin-4-ylsulfanylacetyl)amino]benzoate

C17H15N3O3S2 — CID 34247171

IUPACmethyl 4-methyl-3-[(2-thieno[3,2-d]pyrimidin-4-ylsulfanylacetyl)amino]benzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)CSc2ncnc3ccsc23)c1
InChIInChI=1S/C17H15N3O3S2/c1-10-3-4-11(17(22)23-2)7-13(10)20-14(21)8-25-16-15-12(5-6-24-15)18-9-19-16/h3-7,9H,8H2,1-2H3,(H,20,21)
InChIKeyZRWQJOYDWHPBCW-UHFFFAOYSA-N
MW373.46 g/mol
LogP3.52
Rot. Bonds5

About methyl 4-methyl-3-[(2-thieno[3,2-d]pyrimidin-4-ylsulfanylacetyl)amino]benzoate

methyl 4-methyl-3-[(2-thieno[3,2-d]pyrimidin-4-ylsulfanylacetyl)amino]benzoate (PubChem CID 34247171) has the molecular formula C17H15N3O3S2 and a molecular weight of 373.46 g/mol. Its IUPAC name is methyl 4-methyl-3-[(2-thieno[3,2-d]pyrimidin-4-ylsulfanylacetyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 4-methyl-3-[(2-thieno[3,2-d]pyrimidin-4-ylsulfanylacetyl)amino]benzoate
PubChem CID34247171
Molecular FormulaC17H15N3O3S2
Molecular Weight373.46 g/mol
Exact Mass373.06
IUPAC Namemethyl 4-methyl-3-[(2-thieno[3,2-d]pyrimidin-4-ylsulfanylacetyl)amino]benzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)CSc2ncnc3ccsc23)c1
InChIInChI=1S/C17H15N3O3S2/c1-10-3-4-11(17(22)23-2)7-13(10)20-14(21)8-25-16-15-12(5-6-24-15)18-9-19-16/h3-7,9H,8H2,1-2H3,(H,20,21)
InChIKeyZRWQJOYDWHPBCW-UHFFFAOYSA-N
XLogP3.52
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 4-methyl-3-[(2-thieno[3,2-d]pyrimidin-4-ylsulfanylacetyl)amino]benzoate with MolForge

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Related Compounds

methyl 2-thieno[3,2-d]pyrimidin-4-ylsulfanylacetate
CID 2808870
N-(2,4-dichlorophenyl)-2-thieno[3,2-d]pyrimidin-4-ylsulfanylacetamide
CID 34245203
N-(3-methoxypropyl)-2-thieno[3,2-d]pyrimidin-4-ylsulfanylacetamide
CID 46661847
N-propan-2-yl-2-[(2-thieno[3,2-d]pyrimidin-4-ylsulfanylacetyl)amino]benzamide
CID 36983613
2-thieno[3,2-d]pyrimidin-4-ylsulfanyl-N-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 18123956
1-(4-methylphenyl)-2-thieno[3,2-d]pyrimidin-4-ylsulfanylethanone
CID 34256425
N-(4-fluorophenyl)-2-thieno[3,2-d]pyrimidin-4-ylsulfanylacetamide
CID 34245034
methyl 4-methyl-3-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzoate
CID 17429730
methyl 4-methyl-3-[[2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]amino]benzoate
CID 7680314
N-(3-bromophenyl)-2-thieno[3,2-d]pyrimidin-4-ylsulfanylacetamide
CID 34244719
N-(3-methylbutan-2-yl)-2-thieno[3,2-d]pyrimidin-4-ylsulfanylacetamide
CID 46661730
N-[2-(4-methoxyphenyl)ethyl]-2-thieno[3,2-d]pyrimidin-4-ylsulfanylacetamide
CID 46661845

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-3-[(2-thieno[3,2-d]pyrimidin-4-ylsulfanylacetyl)amino]benzoate?
The IUPAC name of methyl 4-methyl-3-[(2-thieno[3,2-d]pyrimidin-4-ylsulfanylacetyl)amino]benzoate (CID 34247171) is methyl 4-methyl-3-[(2-thieno[3,2-d]pyrimidin-4-ylsulfanylacetyl)amino]benzoate.
What is the SMILES notation for methyl 4-methyl-3-[(2-thieno[3,2-d]pyrimidin-4-ylsulfanylacetyl)amino]benzoate?
The canonical SMILES for methyl 4-methyl-3-[(2-thieno[3,2-d]pyrimidin-4-ylsulfanylacetyl)amino]benzoate is COC(=O)c1ccc(C)c(NC(=O)CSc2ncnc3ccsc23)c1.
What is the InChIKey of methyl 4-methyl-3-[(2-thieno[3,2-d]pyrimidin-4-ylsulfanylacetyl)amino]benzoate?
The InChIKey is ZRWQJOYDWHPBCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O3S2/c1-10-3-4-11(17(22)23-2)7-13(10)20-14(21)8-25-16-15-12(5-6-24-15)18-9-19-16/h3-7,9H,8H2,1-2H3,(H,20,21).
What are the key properties of methyl 4-methyl-3-[(2-thieno[3,2-d]pyrimidin-4-ylsulfanylacetyl)amino]benzoate?
methyl 4-methyl-3-[(2-thieno[3,2-d]pyrimidin-4-ylsulfanylacetyl)amino]benzoate has a molecular weight of 373.46 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-3-[(2-thieno[3,2-d]pyrimidin-4-ylsulfanylacetyl)amino]benzoate is sourced from PubChem (CID 34247171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).