2-[4-(1,3-benzodioxol-5-ylmethylamino)-6-methylthieno[2,3-d]pyrimidin-2-yl]pentanoic acid

C20H21N3O4S — CID 141054931

IUPAC2-[4-(1,3-benzodioxol-5-ylmethylamino)-6-methylthieno[2,3-d]pyrimidin-2-yl]pentanoic acid
SMILESCCCC(C(=O)O)c1nc(NCc2ccc3c(c2)OCO3)c2cc(C)sc2n1
InChIInChI=1S/C20H21N3O4S/c1-3-4-13(20(24)25)18-22-17(14-7-11(2)28-19(14)23-18)21-9-12-5-6-15-16(8-12)27-10-26-15/h5-8,13H,3-4,9-10H2,1-2H3,(H,24,25)(H,21,22,23)
InChIKeyXTQGFFOXTRICMN-UHFFFAOYSA-N
MW399.47 g/mol
LogP4.31
Rot. Bonds7

About 2-[4-(1,3-benzodioxol-5-ylmethylamino)-6-methylthieno[2,3-d]pyrimidin-2-yl]pentanoic acid

2-[4-(1,3-benzodioxol-5-ylmethylamino)-6-methylthieno[2,3-d]pyrimidin-2-yl]pentanoic acid (PubChem CID 141054931) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is 2-[4-(1,3-benzodioxol-5-ylmethylamino)-6-methylthieno[2,3-d]pyrimidin-2-yl]pentanoic acid.

Molecular Properties

Compound Name2-[4-(1,3-benzodioxol-5-ylmethylamino)-6-methylthieno[2,3-d]pyrimidin-2-yl]pentanoic acid
PubChem CID141054931
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC Name2-[4-(1,3-benzodioxol-5-ylmethylamino)-6-methylthieno[2,3-d]pyrimidin-2-yl]pentanoic acid
SMILESCCCC(C(=O)O)c1nc(NCc2ccc3c(c2)OCO3)c2cc(C)sc2n1
InChIInChI=1S/C20H21N3O4S/c1-3-4-13(20(24)25)18-22-17(14-7-11(2)28-19(14)23-18)21-9-12-5-6-15-16(8-12)27-10-26-15/h5-8,13H,3-4,9-10H2,1-2H3,(H,24,25)(H,21,22,23)
InChIKeyXTQGFFOXTRICMN-UHFFFAOYSA-N
XLogP4.31
TPSA93.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[4-(1,3-benzodioxol-5-ylmethylamino)-6-methylthieno[2,3-d]pyrimidin-2-yl]pentanoic acid with MolForge

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Related Compounds

5-[4-(1,3-benzodioxol-5-ylmethylamino)-6-methylthieno[2,3-d]pyrimidin-2-yl]pentanoic acid
CID 10157760
N-(1,3-benzodioxol-5-ylmethyl)-6-methyl-2-phenylthieno[2,3-d]pyrimidin-4-amine
CID 91965182
N-(1,3-benzodioxol-5-ylmethyl)-2-benzyl-6-methylthieno[2,3-d]pyrimidin-4-amine
CID 91965007
methyl 7-[4-(1,3-benzodioxol-5-ylmethylamino)-6-methylthieno[2,3-d]pyrimidin-2-yl]heptanoate
CID 142662024
ethyl 1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-6-methylthieno[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylate
CID 23289769
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-6-methyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-amine
CID 18686800
N-(1,3-benzodioxol-5-ylmethyl)-2-methylthieno[2,3-d]pyrimidin-4-amine
CID 140996797
2-(1,3-benzodioxol-5-ylmethylamino)-N-propyl-1,3-thiazole-5-carboxamide
CID 117085721
N-[2-(1,3-benzodioxol-5-yl)ethyl]-6-methyl-2-(1,2,4-triazol-1-yl)thieno[2,3-d]pyrimidin-4-amine
CID 18460200
ethyl 3-(1,3-benzodioxol-5-ylmethylamino)-6,7-dimethylquinoxaline-2-carboxylate
CID 39886329
ethyl 2-(1,3-benzodioxol-5-ylmethylamino)butanoate
CID 64668381
4-N-(1,3-benzodioxol-5-ylmethyl)-2-N,2-N,6-trimethyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 91960750

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethylamino)-6-methylthieno[2,3-d]pyrimidin-2-yl]pentanoic acid?
The IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethylamino)-6-methylthieno[2,3-d]pyrimidin-2-yl]pentanoic acid (CID 141054931) is 2-[4-(1,3-benzodioxol-5-ylmethylamino)-6-methylthieno[2,3-d]pyrimidin-2-yl]pentanoic acid.
What is the SMILES notation for 2-[4-(1,3-benzodioxol-5-ylmethylamino)-6-methylthieno[2,3-d]pyrimidin-2-yl]pentanoic acid?
The canonical SMILES for 2-[4-(1,3-benzodioxol-5-ylmethylamino)-6-methylthieno[2,3-d]pyrimidin-2-yl]pentanoic acid is CCCC(C(=O)O)c1nc(NCc2ccc3c(c2)OCO3)c2cc(C)sc2n1.
What is the InChIKey of 2-[4-(1,3-benzodioxol-5-ylmethylamino)-6-methylthieno[2,3-d]pyrimidin-2-yl]pentanoic acid?
The InChIKey is XTQGFFOXTRICMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4S/c1-3-4-13(20(24)25)18-22-17(14-7-11(2)28-19(14)23-18)21-9-12-5-6-15-16(8-12)27-10-26-15/h5-8,13H,3-4,9-10H2,1-2H3,(H,24,25)(H,21,22,23).
What are the key properties of 2-[4-(1,3-benzodioxol-5-ylmethylamino)-6-methylthieno[2,3-d]pyrimidin-2-yl]pentanoic acid?
2-[4-(1,3-benzodioxol-5-ylmethylamino)-6-methylthieno[2,3-d]pyrimidin-2-yl]pentanoic acid has a molecular weight of 399.47 g/mol, XLogP of 4.31, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzodioxol-5-ylmethylamino)-6-methylthieno[2,3-d]pyrimidin-2-yl]pentanoic acid is sourced from PubChem (CID 141054931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).