3-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylpropanoic acid

C15H11ClN2O2S2 — CID 3682432

IUPAC3-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylpropanoic acid
SMILESO=C(O)CCSc1ncnc2scc(-c3ccc(Cl)cc3)c12
InChIInChI=1S/C15H11ClN2O2S2/c16-10-3-1-9(2-4-10)11-7-22-15-13(11)14(17-8-18-15)21-6-5-12(19)20/h1-4,7-8H,5-6H2,(H,19,20)
InChIKeyCCBBOQGFKAATRF-UHFFFAOYSA-N
MW350.85 g/mol
LogP4.58
Rot. Bonds5

About 3-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylpropanoic acid

3-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylpropanoic acid (PubChem CID 3682432) has the molecular formula C15H11ClN2O2S2 and a molecular weight of 350.85 g/mol. Its IUPAC name is 3-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylpropanoic acid.

Molecular Properties

Compound Name3-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylpropanoic acid
PubChem CID3682432
Molecular FormulaC15H11ClN2O2S2
Molecular Weight350.85 g/mol
Exact Mass350.00
IUPAC Name3-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylpropanoic acid
SMILESO=C(O)CCSc1ncnc2scc(-c3ccc(Cl)cc3)c12
InChIInChI=1S/C15H11ClN2O2S2/c16-10-3-1-9(2-4-10)11-7-22-15-13(11)14(17-8-18-15)21-6-5-12(19)20/h1-4,7-8H,5-6H2,(H,19,20)
InChIKeyCCBBOQGFKAATRF-UHFFFAOYSA-N
XLogP4.58
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.85
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylpropanoate
CID 51355954
3-[5-(4-bromophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylpropanoate
CID 3595661
2-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-N-phenylacetamide
CID 1075053
2-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-1-pyrrolidin-1-ylethanone
CID 1176298
2-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-1-(2-methoxyphenyl)ethanone
CID 3390436
2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetamide
CID 725229
5-(4-chlorophenyl)-4-[(2,5-dimethylphenyl)methylsulfanyl]thieno[2,3-d]pyrimidine
CID 3803734
2-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 1281723
1-(4-methylphenyl)-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
CID 7674173
5-(4-fluorophenyl)-4-[2-[(S)-phenylsulfinyl]ethylsulfanyl]thieno[2,3-d]pyrimidine
CID 97016349
ethyl 2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate
CID 725222
2-[6-chloro-2-[[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylmethyl]benzimidazol-1-yl]ethanol
CID 5132131

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylpropanoic acid?
The IUPAC name of 3-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylpropanoic acid (CID 3682432) is 3-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylpropanoic acid.
What is the SMILES notation for 3-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylpropanoic acid?
The canonical SMILES for 3-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylpropanoic acid is O=C(O)CCSc1ncnc2scc(-c3ccc(Cl)cc3)c12.
What is the InChIKey of 3-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylpropanoic acid?
The InChIKey is CCBBOQGFKAATRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN2O2S2/c16-10-3-1-9(2-4-10)11-7-22-15-13(11)14(17-8-18-15)21-6-5-12(19)20/h1-4,7-8H,5-6H2,(H,19,20).
What are the key properties of 3-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylpropanoic acid?
3-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylpropanoic acid has a molecular weight of 350.85 g/mol, XLogP of 4.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylpropanoic acid is sourced from PubChem (CID 3682432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).