2-methyl-3-[methyl-(2-pyrrolidin-1-ylthieno[2,3-d][1,3]thiazole-5-carbonyl)amino]propanoic acid

C15H19N3O3S2 — CID 122111450

IUPAC2-methyl-3-[methyl-(2-pyrrolidin-1-ylthieno[2,3-d][1,3]thiazole-5-carbonyl)amino]propanoic acid
SMILESCC(CN(C)C(=O)c1cc2sc(N3CCCC3)nc2s1)C(=O)O
InChIInChI=1S/C15H19N3O3S2/c1-9(14(20)21)8-17(2)13(19)11-7-10-12(22-11)16-15(23-10)18-5-3-4-6-18/h7,9H,3-6,8H2,1-2H3,(H,20,21)
InChIKeyMHAFTSCGAUFCSV-UHFFFAOYSA-N
MW353.47 g/mol
LogP2.75
Rot. Bonds5

About 2-methyl-3-[methyl-(2-pyrrolidin-1-ylthieno[2,3-d][1,3]thiazole-5-carbonyl)amino]propanoic acid

2-methyl-3-[methyl-(2-pyrrolidin-1-ylthieno[2,3-d][1,3]thiazole-5-carbonyl)amino]propanoic acid (PubChem CID 122111450) has the molecular formula C15H19N3O3S2 and a molecular weight of 353.47 g/mol. Its IUPAC name is 2-methyl-3-[methyl-(2-pyrrolidin-1-ylthieno[2,3-d][1,3]thiazole-5-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[methyl-(2-pyrrolidin-1-ylthieno[2,3-d][1,3]thiazole-5-carbonyl)amino]propanoic acid
PubChem CID122111450
Molecular FormulaC15H19N3O3S2
Molecular Weight353.47 g/mol
Exact Mass353.09
IUPAC Name2-methyl-3-[methyl-(2-pyrrolidin-1-ylthieno[2,3-d][1,3]thiazole-5-carbonyl)amino]propanoic acid
SMILESCC(CN(C)C(=O)c1cc2sc(N3CCCC3)nc2s1)C(=O)O
InChIInChI=1S/C15H19N3O3S2/c1-9(14(20)21)8-17(2)13(19)11-7-10-12(22-11)16-15(23-10)18-5-3-4-6-18/h7,9H,3-6,8H2,1-2H3,(H,20,21)
InChIKeyMHAFTSCGAUFCSV-UHFFFAOYSA-N
XLogP2.75
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[methyl-(2-pyrrolidin-1-ylthieno[2,3-d][1,3]thiazole-5-carbonyl)amino]propanoic acid?
The IUPAC name of 2-methyl-3-[methyl-(2-pyrrolidin-1-ylthieno[2,3-d][1,3]thiazole-5-carbonyl)amino]propanoic acid (CID 122111450) is 2-methyl-3-[methyl-(2-pyrrolidin-1-ylthieno[2,3-d][1,3]thiazole-5-carbonyl)amino]propanoic acid.
What is the SMILES notation for 2-methyl-3-[methyl-(2-pyrrolidin-1-ylthieno[2,3-d][1,3]thiazole-5-carbonyl)amino]propanoic acid?
The canonical SMILES for 2-methyl-3-[methyl-(2-pyrrolidin-1-ylthieno[2,3-d][1,3]thiazole-5-carbonyl)amino]propanoic acid is CC(CN(C)C(=O)c1cc2sc(N3CCCC3)nc2s1)C(=O)O.
What is the InChIKey of 2-methyl-3-[methyl-(2-pyrrolidin-1-ylthieno[2,3-d][1,3]thiazole-5-carbonyl)amino]propanoic acid?
The InChIKey is MHAFTSCGAUFCSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3S2/c1-9(14(20)21)8-17(2)13(19)11-7-10-12(22-11)16-15(23-10)18-5-3-4-6-18/h7,9H,3-6,8H2,1-2H3,(H,20,21).
What are the key properties of 2-methyl-3-[methyl-(2-pyrrolidin-1-ylthieno[2,3-d][1,3]thiazole-5-carbonyl)amino]propanoic acid?
2-methyl-3-[methyl-(2-pyrrolidin-1-ylthieno[2,3-d][1,3]thiazole-5-carbonyl)amino]propanoic acid has a molecular weight of 353.47 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[methyl-(2-pyrrolidin-1-ylthieno[2,3-d][1,3]thiazole-5-carbonyl)amino]propanoic acid is sourced from PubChem (CID 122111450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).