3-[[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]-methylamino]-2-methylpropanoic acid

C15H19N3O3S2 — CID 122111899

IUPAC3-[[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]-methylamino]-2-methylpropanoic acid
SMILESCc1sc2ncnc(SCC(=O)N(C)CC(C)C(=O)O)c2c1C
InChIInChI=1S/C15H19N3O3S2/c1-8(15(20)21)5-18(4)11(19)6-22-13-12-9(2)10(3)23-14(12)17-7-16-13/h7-8H,5-6H2,1-4H3,(H,20,21)
InChIKeyMWTIFTDKGHVSGC-UHFFFAOYSA-N
MW353.47 g/mol
LogP2.58
Rot. Bonds6

About 3-[[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]-methylamino]-2-methylpropanoic acid

3-[[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]-methylamino]-2-methylpropanoic acid (PubChem CID 122111899) has the molecular formula C15H19N3O3S2 and a molecular weight of 353.47 g/mol. Its IUPAC name is 3-[[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]-methylamino]-2-methylpropanoic acid
PubChem CID122111899
Molecular FormulaC15H19N3O3S2
Molecular Weight353.47 g/mol
Exact Mass353.09
IUPAC Name3-[[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]-methylamino]-2-methylpropanoic acid
SMILESCc1sc2ncnc(SCC(=O)N(C)CC(C)C(=O)O)c2c1C
InChIInChI=1S/C15H19N3O3S2/c1-8(15(20)21)5-18(4)11(19)6-22-13-12-9(2)10(3)23-14(12)17-7-16-13/h7-8H,5-6H2,1-4H3,(H,20,21)
InChIKeyMWTIFTDKGHVSGC-UHFFFAOYSA-N
XLogP2.58
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N,N-dimethylacetamide
CID 78762835
2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-[2-(2-fluorophenoxy)ethyl]-N-methylacetamide
CID 46637408
N-cyclohexyl-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-methylacetamide
CID 865963
2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-(3-methylbutan-2-yl)acetamide
CID 4875922
2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-(1-hydroxypropan-2-yl)acetamide
CID 166191465
2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-[(2S)-3-methylbutan-2-yl]acetamide
CID 2536623
2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-(2-methylpropyl)acetamide
CID 1412618
2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-(1-phenylethyl)acetamide
CID 4131791
2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-[(1R)-1-phenylethyl]acetamide
CID 2377719
N-[(2,4-dimethoxyphenyl)methyl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-methylacetamide
CID 27774376
2-[[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]-methylamino]-N-(3-methoxyphenyl)acetamide
CID 24686582
2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-(4-methylphenyl)ethanone
CID 2908327

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]-methylamino]-2-methylpropanoic acid (CID 122111899) is 3-[[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]-methylamino]-2-methylpropanoic acid is Cc1sc2ncnc(SCC(=O)N(C)CC(C)C(=O)O)c2c1C.
What is the InChIKey of 3-[[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]-methylamino]-2-methylpropanoic acid?
The InChIKey is MWTIFTDKGHVSGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3S2/c1-8(15(20)21)5-18(4)11(19)6-22-13-12-9(2)10(3)23-14(12)17-7-16-13/h7-8H,5-6H2,1-4H3,(H,20,21).
What are the key properties of 3-[[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]-methylamino]-2-methylpropanoic acid?
3-[[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]-methylamino]-2-methylpropanoic acid has a molecular weight of 353.47 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 122111899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).