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

C16H13ClN2O2S2 — CID 3371778

IUPAC2-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylbutanoic acid
SMILESCCC(Sc1ncnc2scc(-c3ccc(Cl)cc3)c12)C(=O)O
InChIInChI=1S/C16H13ClN2O2S2/c1-2-12(16(20)21)23-15-13-11(7-22-14(13)18-8-19-15)9-3-5-10(17)6-4-9/h3-8,12H,2H2,1H3,(H,20,21)
InChIKeyAKFZPPYDMOWNLB-UHFFFAOYSA-N
MW364.88 g/mol
LogP4.97
Rot. Bonds5

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

2-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylbutanoic acid (PubChem CID 3371778) has the molecular formula C16H13ClN2O2S2 and a molecular weight of 364.88 g/mol. Its IUPAC name is 2-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylbutanoic acid.

Molecular Properties

Compound Name2-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylbutanoic acid
PubChem CID3371778
Molecular FormulaC16H13ClN2O2S2
Molecular Weight364.88 g/mol
Exact Mass364.01
IUPAC Name2-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylbutanoic acid
SMILESCCC(Sc1ncnc2scc(-c3ccc(Cl)cc3)c12)C(=O)O
InChIInChI=1S/C16H13ClN2O2S2/c1-2-12(16(20)21)23-15-13-11(7-22-14(13)18-8-19-15)9-3-5-10(17)6-4-9/h3-8,12H,2H2,1H3,(H,20,21)
InChIKeyAKFZPPYDMOWNLB-UHFFFAOYSA-N
XLogP4.97
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.88
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylbutanoic acid?
The IUPAC name of 2-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylbutanoic acid (CID 3371778) is 2-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylbutanoic acid.
What is the SMILES notation for 2-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylbutanoic acid?
The canonical SMILES for 2-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylbutanoic acid is CCC(Sc1ncnc2scc(-c3ccc(Cl)cc3)c12)C(=O)O.
What is the InChIKey of 2-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylbutanoic acid?
The InChIKey is AKFZPPYDMOWNLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O2S2/c1-2-12(16(20)21)23-15-13-11(7-22-14(13)18-8-19-15)9-3-5-10(17)6-4-9/h3-8,12H,2H2,1H3,(H,20,21).
What are the key properties of 2-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylbutanoic acid?
2-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylbutanoic acid has a molecular weight of 364.88 g/mol, XLogP of 4.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylbutanoic acid is sourced from PubChem (CID 3371778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).