5-[(6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]pentanoic acid

C12H14N2O3S2 — CID 82147496

IUPAC5-[(6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]pentanoic acid
SMILESCc1cc2c(=O)[nH]c(SCCCCC(=O)O)nc2s1
InChIInChI=1S/C12H14N2O3S2/c1-7-6-8-10(17)13-12(14-11(8)19-7)18-5-3-2-4-9(15)16/h6H,2-5H2,1H3,(H,15,16)(H,13,14,17)
InChIKeyBJUNOSMOSDHGFO-UHFFFAOYSA-N
MW298.39 g/mol
LogP2.64
Rot. Bonds6

About 5-[(6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]pentanoic acid

5-[(6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]pentanoic acid (PubChem CID 82147496) has the molecular formula C12H14N2O3S2 and a molecular weight of 298.39 g/mol. Its IUPAC name is 5-[(6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]pentanoic acid.

Molecular Properties

Compound Name5-[(6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]pentanoic acid
PubChem CID82147496
Molecular FormulaC12H14N2O3S2
Molecular Weight298.39 g/mol
Exact Mass298.04
IUPAC Name5-[(6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]pentanoic acid
SMILESCc1cc2c(=O)[nH]c(SCCCCC(=O)O)nc2s1
InChIInChI=1S/C12H14N2O3S2/c1-7-6-8-10(17)13-12(14-11(8)19-7)18-5-3-2-4-9(15)16/h6H,2-5H2,1H3,(H,15,16)(H,13,14,17)
InChIKeyBJUNOSMOSDHGFO-UHFFFAOYSA-N
XLogP2.64
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 5-[(6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]pentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[(6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]pentanoic acid?
The IUPAC name of 5-[(6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]pentanoic acid (CID 82147496) is 5-[(6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]pentanoic acid.
What is the SMILES notation for 5-[(6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]pentanoic acid?
The canonical SMILES for 5-[(6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]pentanoic acid is Cc1cc2c(=O)[nH]c(SCCCCC(=O)O)nc2s1.
What is the InChIKey of 5-[(6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]pentanoic acid?
The InChIKey is BJUNOSMOSDHGFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3S2/c1-7-6-8-10(17)13-12(14-11(8)19-7)18-5-3-2-4-9(15)16/h6H,2-5H2,1H3,(H,15,16)(H,13,14,17).
What are the key properties of 5-[(6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]pentanoic acid?
5-[(6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]pentanoic acid has a molecular weight of 298.39 g/mol, XLogP of 2.64, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]pentanoic acid is sourced from PubChem (CID 82147496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).