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

C14H9ClN2O2S2 — CID 724906

IUPAC2-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetic acid
SMILESO=C(O)CSc1ncnc2scc(-c3ccc(Cl)cc3)c12
InChIInChI=1S/C14H9ClN2O2S2/c15-9-3-1-8(2-4-9)10-5-20-13-12(10)14(17-7-16-13)21-6-11(18)19/h1-5,7H,6H2,(H,18,19)
InChIKeyQTQZOJPPPGQTDL-UHFFFAOYSA-N
MW336.83 g/mol
LogP4.19
Rot. Bonds4

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

2-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetic acid (PubChem CID 724906) has the molecular formula C14H9ClN2O2S2 and a molecular weight of 336.83 g/mol. Its IUPAC name is 2-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetic acid
PubChem CID724906
Molecular FormulaC14H9ClN2O2S2
Molecular Weight336.83 g/mol
Exact Mass335.98
IUPAC Name2-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetic acid
SMILESO=C(O)CSc1ncnc2scc(-c3ccc(Cl)cc3)c12
InChIInChI=1S/C14H9ClN2O2S2/c15-9-3-1-8(2-4-9)10-5-20-13-12(10)14(17-7-16-13)21-6-11(18)19/h1-5,7H,6H2,(H,18,19)
InChIKeyQTQZOJPPPGQTDL-UHFFFAOYSA-N
XLogP4.19
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.83
LogP ≤ 54.19
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]sulfanylacetic acid?
The IUPAC name of 2-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetic acid (CID 724906) is 2-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetic acid?
The canonical SMILES for 2-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetic acid is O=C(O)CSc1ncnc2scc(-c3ccc(Cl)cc3)c12.
What is the InChIKey of 2-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetic acid?
The InChIKey is QTQZOJPPPGQTDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClN2O2S2/c15-9-3-1-8(2-4-9)10-5-20-13-12(10)14(17-7-16-13)21-6-11(18)19/h1-5,7H,6H2,(H,18,19).
What are the key properties of 2-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetic acid?
2-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetic acid has a molecular weight of 336.83 g/mol, XLogP of 4.19, 4 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]sulfanylacetic acid is sourced from PubChem (CID 724906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).