4-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]benzoic acid

C16H14N2O2S2 — CID 859555

IUPAC4-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]benzoic acid
SMILESCc1sc2ncnc(SCc3ccc(C(=O)O)cc3)c2c1C
InChIInChI=1S/C16H14N2O2S2/c1-9-10(2)22-15-13(9)14(17-8-18-15)21-7-11-3-5-12(6-4-11)16(19)20/h3-6,8H,7H2,1-2H3,(H,19,20)
InChIKeyFTYUPUISGBEENW-UHFFFAOYSA-N
MW330.43 g/mol
LogP4.30
Rot. Bonds4

About 4-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]benzoic acid

4-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]benzoic acid (PubChem CID 859555) has the molecular formula C16H14N2O2S2 and a molecular weight of 330.43 g/mol. Its IUPAC name is 4-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name4-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]benzoic acid
PubChem CID859555
Molecular FormulaC16H14N2O2S2
Molecular Weight330.43 g/mol
Exact Mass330.05
IUPAC Name4-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]benzoic acid
SMILESCc1sc2ncnc(SCc3ccc(C(=O)O)cc3)c2c1C
InChIInChI=1S/C16H14N2O2S2/c1-9-10(2)22-15-13(9)14(17-8-18-15)21-7-11-3-5-12(6-4-11)16(19)20/h3-6,8H,7H2,1-2H3,(H,19,20)
InChIKeyFTYUPUISGBEENW-UHFFFAOYSA-N
XLogP4.30
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]benzoic acid?
The IUPAC name of 4-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]benzoic acid (CID 859555) is 4-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]benzoic acid.
What is the SMILES notation for 4-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]benzoic acid?
The canonical SMILES for 4-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]benzoic acid is Cc1sc2ncnc(SCc3ccc(C(=O)O)cc3)c2c1C.
What is the InChIKey of 4-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]benzoic acid?
The InChIKey is FTYUPUISGBEENW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O2S2/c1-9-10(2)22-15-13(9)14(17-8-18-15)21-7-11-3-5-12(6-4-11)16(19)20/h3-6,8H,7H2,1-2H3,(H,19,20).
What are the key properties of 4-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]benzoic acid?
4-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]benzoic acid has a molecular weight of 330.43 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]benzoic acid is sourced from PubChem (CID 859555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).