2-(3-amino-4-oxo-6-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanoic acid

C15H13N3O3S2 — CID 44590763

IUPAC2-(3-amino-4-oxo-6-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanoic acid
SMILESCC(Sc1nc2sc(-c3ccccc3)cc2c(=O)n1N)C(=O)O
InChIInChI=1S/C15H13N3O3S2/c1-8(14(20)21)22-15-17-12-10(13(19)18(15)16)7-11(23-12)9-5-3-2-4-6-9/h2-8H,16H2,1H3,(H,20,21)
InChIKeyWXWWNNXDHNGEMA-UHFFFAOYSA-N
MW347.42 g/mol
LogP2.40
Rot. Bonds4

About 2-(3-amino-4-oxo-6-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanoic acid

2-(3-amino-4-oxo-6-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanoic acid (PubChem CID 44590763) has the molecular formula C15H13N3O3S2 and a molecular weight of 347.42 g/mol. Its IUPAC name is 2-(3-amino-4-oxo-6-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanoic acid.

Molecular Properties

Compound Name2-(3-amino-4-oxo-6-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanoic acid
PubChem CID44590763
Molecular FormulaC15H13N3O3S2
Molecular Weight347.42 g/mol
Exact Mass347.04
IUPAC Name2-(3-amino-4-oxo-6-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanoic acid
SMILESCC(Sc1nc2sc(-c3ccccc3)cc2c(=O)n1N)C(=O)O
InChIInChI=1S/C15H13N3O3S2/c1-8(14(20)21)22-15-17-12-10(13(19)18(15)16)7-11(23-12)9-5-3-2-4-6-9/h2-8H,16H2,1H3,(H,20,21)
InChIKeyWXWWNNXDHNGEMA-UHFFFAOYSA-N
XLogP2.40
TPSA98.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-4-oxo-6-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanoic acid?
The IUPAC name of 2-(3-amino-4-oxo-6-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanoic acid (CID 44590763) is 2-(3-amino-4-oxo-6-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanoic acid.
What is the SMILES notation for 2-(3-amino-4-oxo-6-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanoic acid?
The canonical SMILES for 2-(3-amino-4-oxo-6-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanoic acid is CC(Sc1nc2sc(-c3ccccc3)cc2c(=O)n1N)C(=O)O.
What is the InChIKey of 2-(3-amino-4-oxo-6-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanoic acid?
The InChIKey is WXWWNNXDHNGEMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O3S2/c1-8(14(20)21)22-15-17-12-10(13(19)18(15)16)7-11(23-12)9-5-3-2-4-6-9/h2-8H,16H2,1H3,(H,20,21).
What are the key properties of 2-(3-amino-4-oxo-6-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanoic acid?
2-(3-amino-4-oxo-6-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanoic acid has a molecular weight of 347.42 g/mol, XLogP of 2.40, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-4-oxo-6-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanoic acid is sourced from PubChem (CID 44590763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).