2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoic acid

C16H14N2O3S2 — CID 4962175

IUPAC2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoic acid
SMILESCC(SCc1nc2scc(-c3ccccc3)c2c(=O)[nH]1)C(=O)O
InChIInChI=1S/C16H14N2O3S2/c1-9(16(20)21)22-8-12-17-14(19)13-11(7-23-15(13)18-12)10-5-3-2-4-6-10/h2-7,9H,8H2,1H3,(H,20,21)(H,17,18,19)
InChIKeyBOSLYFPDZHNTDX-UHFFFAOYSA-N
MW346.43 g/mol
LogP3.36
Rot. Bonds5

About 2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoic acid

2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoic acid (PubChem CID 4962175) has the molecular formula C16H14N2O3S2 and a molecular weight of 346.43 g/mol. Its IUPAC name is 2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoic acid
PubChem CID4962175
Molecular FormulaC16H14N2O3S2
Molecular Weight346.43 g/mol
Exact Mass346.04
IUPAC Name2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoic acid
SMILESCC(SCc1nc2scc(-c3ccccc3)c2c(=O)[nH]1)C(=O)O
InChIInChI=1S/C16H14N2O3S2/c1-9(16(20)21)22-8-12-17-14(19)13-11(7-23-15(13)18-12)10-5-3-2-4-6-10/h2-7,9H,8H2,1H3,(H,20,21)(H,17,18,19)
InChIKeyBOSLYFPDZHNTDX-UHFFFAOYSA-N
XLogP3.36
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoic acid?
The IUPAC name of 2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoic acid (CID 4962175) is 2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoic acid.
What is the SMILES notation for 2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoic acid?
The canonical SMILES for 2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoic acid is CC(SCc1nc2scc(-c3ccccc3)c2c(=O)[nH]1)C(=O)O.
What is the InChIKey of 2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoic acid?
The InChIKey is BOSLYFPDZHNTDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O3S2/c1-9(16(20)21)22-8-12-17-14(19)13-11(7-23-15(13)18-12)10-5-3-2-4-6-10/h2-7,9H,8H2,1H3,(H,20,21)(H,17,18,19).
What are the key properties of 2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoic acid?
2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoic acid has a molecular weight of 346.43 g/mol, XLogP of 3.36, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoic acid is sourced from PubChem (CID 4962175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).