2-[2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid

C15H15N3O3S2 — CID 39159052

IUPAC2-[2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCCc1cc2c(=O)n(CCc3nc(C)c(C(=O)O)s3)cnc2s1
InChIInChI=1S/C15H15N3O3S2/c1-3-9-6-10-13(22-9)16-7-18(14(10)19)5-4-11-17-8(2)12(23-11)15(20)21/h6-7H,3-5H2,1-2H3,(H,20,21)
InChIKeyPGMVBBJRPVVODV-UHFFFAOYSA-N
MW349.44 g/mol
LogP2.73
Rot. Bonds5

About 2-[2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid

2-[2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 39159052) has the molecular formula C15H15N3O3S2 and a molecular weight of 349.44 g/mol. Its IUPAC name is 2-[2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID39159052
Molecular FormulaC15H15N3O3S2
Molecular Weight349.44 g/mol
Exact Mass349.06
IUPAC Name2-[2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCCc1cc2c(=O)n(CCc3nc(C)c(C(=O)O)s3)cnc2s1
InChIInChI=1S/C15H15N3O3S2/c1-3-9-6-10-13(22-9)16-7-18(14(10)19)5-4-11-17-8(2)12(23-11)15(20)21/h6-7H,3-5H2,1-2H3,(H,20,21)
InChIKeyPGMVBBJRPVVODV-UHFFFAOYSA-N
XLogP2.73
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.44
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid (CID 39159052) is 2-[2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid is CCc1cc2c(=O)n(CCc3nc(C)c(C(=O)O)s3)cnc2s1.
What is the InChIKey of 2-[2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is PGMVBBJRPVVODV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O3S2/c1-3-9-6-10-13(22-9)16-7-18(14(10)19)5-4-11-17-8(2)12(23-11)15(20)21/h6-7H,3-5H2,1-2H3,(H,20,21).
What are the key properties of 2-[2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
2-[2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 349.44 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 39159052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).