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

C15H12N2O2S2 — CID 1277376

IUPAC3-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanoic acid
SMILESO=C(O)CCSc1ncnc2sc(-c3ccccc3)cc12
InChIInChI=1S/C15H12N2O2S2/c18-13(19)6-7-20-14-11-8-12(10-4-2-1-3-5-10)21-15(11)17-9-16-14/h1-5,8-9H,6-7H2,(H,18,19)
InChIKeyFSYCCAGLTIXHAB-UHFFFAOYSA-N
MW316.41 g/mol
LogP3.93
Rot. Bonds5

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

3-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanoic acid (PubChem CID 1277376) has the molecular formula C15H12N2O2S2 and a molecular weight of 316.41 g/mol. Its IUPAC name is 3-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanoic acid.

Molecular Properties

Compound Name3-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanoic acid
PubChem CID1277376
Molecular FormulaC15H12N2O2S2
Molecular Weight316.41 g/mol
Exact Mass316.03
IUPAC Name3-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanoic acid
SMILESO=C(O)CCSc1ncnc2sc(-c3ccccc3)cc12
InChIInChI=1S/C15H12N2O2S2/c18-13(19)6-7-20-14-11-8-12(10-4-2-1-3-5-10)21-15(11)17-9-16-14/h1-5,8-9H,6-7H2,(H,18,19)
InChIKeyFSYCCAGLTIXHAB-UHFFFAOYSA-N
XLogP3.93
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.41
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanoic acid?
The IUPAC name of 3-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanoic acid (CID 1277376) is 3-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanoic acid.
What is the SMILES notation for 3-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanoic acid?
The canonical SMILES for 3-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanoic acid is O=C(O)CCSc1ncnc2sc(-c3ccccc3)cc12.
What is the InChIKey of 3-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanoic acid?
The InChIKey is FSYCCAGLTIXHAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O2S2/c18-13(19)6-7-20-14-11-8-12(10-4-2-1-3-5-10)21-15(11)17-9-16-14/h1-5,8-9H,6-7H2,(H,18,19).
What are the key properties of 3-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanoic acid?
3-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanoic acid has a molecular weight of 316.41 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanoic acid is sourced from PubChem (CID 1277376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).