methyl 4-methyl-3-[[2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]amino]benzoate

C20H21N3O3S2 — CID 7680314

IUPACmethyl 4-methyl-3-[[2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]amino]benzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)CSc2nc(C)nc3sc(C)c(C)c23)c1
InChIInChI=1S/C20H21N3O3S2/c1-10-6-7-14(20(25)26-5)8-15(10)23-16(24)9-27-18-17-11(2)12(3)28-19(17)22-13(4)21-18/h6-8H,9H2,1-5H3,(H,23,24)
InChIKeyGPIRAOHBTYTZDL-UHFFFAOYSA-N
MW415.54 g/mol
LogP4.44
Rot. Bonds5

About methyl 4-methyl-3-[[2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]amino]benzoate

methyl 4-methyl-3-[[2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]amino]benzoate (PubChem CID 7680314) has the molecular formula C20H21N3O3S2 and a molecular weight of 415.54 g/mol. Its IUPAC name is methyl 4-methyl-3-[[2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-methyl-3-[[2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]amino]benzoate
PubChem CID7680314
Molecular FormulaC20H21N3O3S2
Molecular Weight415.54 g/mol
Exact Mass415.10
IUPAC Namemethyl 4-methyl-3-[[2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]amino]benzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)CSc2nc(C)nc3sc(C)c(C)c23)c1
InChIInChI=1S/C20H21N3O3S2/c1-10-6-7-14(20(25)26-5)8-15(10)23-16(24)9-27-18-17-11(2)12(3)28-19(17)22-13(4)21-18/h6-8H,9H2,1-5H3,(H,23,24)
InChIKeyGPIRAOHBTYTZDL-UHFFFAOYSA-N
XLogP4.44
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 4-methyl-3-[[2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]amino]benzoate with MolForge

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Related Compounds

N-(2-iodophenyl)-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 41213688
N-(2-fluorophenyl)-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 1076016
N-(4,5-dimethyl-2-nitrophenyl)-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 7362771
N-(2-ethoxyphenyl)-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 1440700
N-(3-acetylphenyl)-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 4822103
N-[(2,4-dimethylphenyl)carbamoyl]-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 7362604
N-(2,3-dimethyl-6-nitrophenyl)-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 7362605
methyl 3-[[2-(2-cyclopropyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]amino]benzoate
CID 1466841
2-(5-ethyl-2,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-(2-methylphenyl)acetamide
CID 3218900
N-[4-(difluoromethoxy)phenyl]-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 7362656
N-(2,3-dihydro-1H-inden-5-yl)-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 7362661
methyl 2-[[2-(5,6-dimethyl-2-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]amino]benzoate
CID 1440729

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-3-[[2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]amino]benzoate?
The IUPAC name of methyl 4-methyl-3-[[2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]amino]benzoate (CID 7680314) is methyl 4-methyl-3-[[2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]amino]benzoate.
What is the SMILES notation for methyl 4-methyl-3-[[2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]amino]benzoate?
The canonical SMILES for methyl 4-methyl-3-[[2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]amino]benzoate is COC(=O)c1ccc(C)c(NC(=O)CSc2nc(C)nc3sc(C)c(C)c23)c1.
What is the InChIKey of methyl 4-methyl-3-[[2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]amino]benzoate?
The InChIKey is GPIRAOHBTYTZDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3S2/c1-10-6-7-14(20(25)26-5)8-15(10)23-16(24)9-27-18-17-11(2)12(3)28-19(17)22-13(4)21-18/h6-8H,9H2,1-5H3,(H,23,24).
What are the key properties of methyl 4-methyl-3-[[2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]amino]benzoate?
methyl 4-methyl-3-[[2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]amino]benzoate has a molecular weight of 415.54 g/mol, XLogP of 4.44, 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-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]amino]benzoate is sourced from PubChem (CID 7680314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).