3-[(3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)-(oxolan-2-ylmethyl)amino]propanoic acid

C17H21N3O5S — CID 119209794

IUPAC3-[(3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)-(oxolan-2-ylmethyl)amino]propanoic acid
SMILESCc1c(C(=O)N(CCC(=O)O)CC2CCCO2)sc2ncn(C)c(=O)c12
InChIInChI=1S/C17H21N3O5S/c1-10-13-15(18-9-19(2)16(13)23)26-14(10)17(24)20(6-5-12(21)22)8-11-4-3-7-25-11/h9,11H,3-8H2,1-2H3,(H,21,22)
InChIKeyUFIMPEIFPXLXHI-UHFFFAOYSA-N
MW379.44 g/mol
LogP1.40
Rot. Bonds6

About 3-[(3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)-(oxolan-2-ylmethyl)amino]propanoic acid

3-[(3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)-(oxolan-2-ylmethyl)amino]propanoic acid (PubChem CID 119209794) has the molecular formula C17H21N3O5S and a molecular weight of 379.44 g/mol. Its IUPAC name is 3-[(3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)-(oxolan-2-ylmethyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[(3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)-(oxolan-2-ylmethyl)amino]propanoic acid
PubChem CID119209794
Molecular FormulaC17H21N3O5S
Molecular Weight379.44 g/mol
Exact Mass379.12
IUPAC Name3-[(3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)-(oxolan-2-ylmethyl)amino]propanoic acid
SMILESCc1c(C(=O)N(CCC(=O)O)CC2CCCO2)sc2ncn(C)c(=O)c12
InChIInChI=1S/C17H21N3O5S/c1-10-13-15(18-9-19(2)16(13)23)26-14(10)17(24)20(6-5-12(21)22)8-11-4-3-7-25-11/h9,11H,3-8H2,1-2H3,(H,21,22)
InChIKeyUFIMPEIFPXLXHI-UHFFFAOYSA-N
XLogP1.40
TPSA101.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)-(oxolan-2-ylmethyl)amino]propanoic acid?
The IUPAC name of 3-[(3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)-(oxolan-2-ylmethyl)amino]propanoic acid (CID 119209794) is 3-[(3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)-(oxolan-2-ylmethyl)amino]propanoic acid.
What is the SMILES notation for 3-[(3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)-(oxolan-2-ylmethyl)amino]propanoic acid?
The canonical SMILES for 3-[(3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)-(oxolan-2-ylmethyl)amino]propanoic acid is Cc1c(C(=O)N(CCC(=O)O)CC2CCCO2)sc2ncn(C)c(=O)c12.
What is the InChIKey of 3-[(3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)-(oxolan-2-ylmethyl)amino]propanoic acid?
The InChIKey is UFIMPEIFPXLXHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O5S/c1-10-13-15(18-9-19(2)16(13)23)26-14(10)17(24)20(6-5-12(21)22)8-11-4-3-7-25-11/h9,11H,3-8H2,1-2H3,(H,21,22).
What are the key properties of 3-[(3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)-(oxolan-2-ylmethyl)amino]propanoic acid?
3-[(3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)-(oxolan-2-ylmethyl)amino]propanoic acid has a molecular weight of 379.44 g/mol, XLogP of 1.40, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)-(oxolan-2-ylmethyl)amino]propanoic acid is sourced from PubChem (CID 119209794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).