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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Related Compounds

4-Benzyl-1-(thieno(2,3-d)pyrimidin-4-yl)piperidine
CID 2100018
Sgc-stk17B-1
CID 145994861
Ttp 22
CID 1536915
Methyl 2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate
CID 856427
N-benzylthieno[2,3-d]pyrimidin-4-amine
CID 2139597
4-[(4-Fluorobenzyl)sulfanyl]-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidine
CID 731474
3-((6-Ethylthieno(2,3-d)pyrimidin-4-yl)amino)propanoic acid
CID 647613
2-({5-Phenylthieno[2,3-d]pyrimidin-4-yl}sulfanyl)acetic acid
CID 724891
2-((6-Phenylthieno(2,3-d)pyrimidin-4-yl)sulfanyl)acetic acid
CID 725214
4-Benzylsulfanylthieno[2,3-d]pyrimidine
CID 710987
({6-[4-(Methylsulfanyl)phenyl]thieno[3,2-d]pyrimidin-4-yl}sulfanyl)acetic acid
CID 56675920
2-[6-(4-Cyclopropylphenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylethanoic acid
CID 146680878

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).