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

C21H23N3O3S2 — CID 1440729

IUPACmethyl 2-[[2-(5,6-dimethyl-2-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CSc1nc(C(C)C)nc2sc(C)c(C)c12
InChIInChI=1S/C21H23N3O3S2/c1-11(2)18-23-19(17-12(3)13(4)29-20(17)24-18)28-10-16(25)22-15-9-7-6-8-14(15)21(26)27-5/h6-9,11H,10H2,1-5H3,(H,22,25)
InChIKeyWRFWYNIEFDHSJD-UHFFFAOYSA-N
MW429.57 g/mol
LogP4.95
Rot. Bonds6

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

methyl 2-[[2-(5,6-dimethyl-2-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]amino]benzoate (PubChem CID 1440729) has the molecular formula C21H23N3O3S2 and a molecular weight of 429.57 g/mol. Its IUPAC name is methyl 2-[[2-(5,6-dimethyl-2-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-(5,6-dimethyl-2-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]amino]benzoate
PubChem CID1440729
Molecular FormulaC21H23N3O3S2
Molecular Weight429.57 g/mol
Exact Mass429.12
IUPAC Namemethyl 2-[[2-(5,6-dimethyl-2-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CSc1nc(C(C)C)nc2sc(C)c(C)c12
InChIInChI=1S/C21H23N3O3S2/c1-11(2)18-23-19(17-12(3)13(4)29-20(17)24-18)28-10-16(25)22-15-9-7-6-8-14(15)21(26)27-5/h6-9,11H,10H2,1-5H3,(H,22,25)
InChIKeyWRFWYNIEFDHSJD-UHFFFAOYSA-N
XLogP4.95
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.57
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

2-(5,6-dimethyl-2-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-(2-methoxyphenyl)acetamide
CID 1440726
2-(5,6-dimethyl-2-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 655538
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-cyclopropyl-2-(5,6-dimethyl-2-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 3218952
2-(5,6-dimethyl-2-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate
CID 7130423
methyl 4-methyl-3-[[2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]amino]benzoate
CID 7680314
N-(2-ethoxyphenyl)-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 1440700
2-(2-cyclopropyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-(2-methoxyphenyl)acetamide
CID 3863605
N-cyclohexyl-2-(5,6-dimethyl-2-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 1440736
2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-(2-methylphenyl)acetamide
CID 711233
methyl 2-[[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl]amino]benzoate
CID 2533012

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(5,6-dimethyl-2-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-(5,6-dimethyl-2-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]amino]benzoate (CID 1440729) is methyl 2-[[2-(5,6-dimethyl-2-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-(5,6-dimethyl-2-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-(5,6-dimethyl-2-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)CSc1nc(C(C)C)nc2sc(C)c(C)c12.
What is the InChIKey of methyl 2-[[2-(5,6-dimethyl-2-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]amino]benzoate?
The InChIKey is WRFWYNIEFDHSJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S2/c1-11(2)18-23-19(17-12(3)13(4)29-20(17)24-18)28-10-16(25)22-15-9-7-6-8-14(15)21(26)27-5/h6-9,11H,10H2,1-5H3,(H,22,25).
What are the key properties of methyl 2-[[2-(5,6-dimethyl-2-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]amino]benzoate?
methyl 2-[[2-(5,6-dimethyl-2-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]amino]benzoate has a molecular weight of 429.57 g/mol, XLogP of 4.95, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(5,6-dimethyl-2-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]amino]benzoate is sourced from PubChem (CID 1440729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).