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

C17H16N2O2S2 — CID 858870

IUPAC4-[(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]benzoic acid
SMILESCc1nc(SCc2ccc(C(=O)O)cc2)c2c(C)c(C)sc2n1
InChIInChI=1S/C17H16N2O2S2/c1-9-10(2)23-16-14(9)15(18-11(3)19-16)22-8-12-4-6-13(7-5-12)17(20)21/h4-7H,8H2,1-3H3,(H,20,21)
InChIKeyYVLYMVVSEKEVNL-UHFFFAOYSA-N
MW344.46 g/mol
LogP4.61
Rot. Bonds4

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

4-[(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]benzoic acid (PubChem CID 858870) has the molecular formula C17H16N2O2S2 and a molecular weight of 344.46 g/mol. Its IUPAC name is 4-[(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name4-[(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]benzoic acid
PubChem CID858870
Molecular FormulaC17H16N2O2S2
Molecular Weight344.46 g/mol
Exact Mass344.07
IUPAC Name4-[(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]benzoic acid
SMILESCc1nc(SCc2ccc(C(=O)O)cc2)c2c(C)c(C)sc2n1
InChIInChI=1S/C17H16N2O2S2/c1-9-10(2)23-16-14(9)15(18-11(3)19-16)22-8-12-4-6-13(7-5-12)17(20)21/h4-7H,8H2,1-3H3,(H,20,21)
InChIKeyYVLYMVVSEKEVNL-UHFFFAOYSA-N
XLogP4.61
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]benzoic acid?
The IUPAC name of 4-[(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]benzoic acid (CID 858870) is 4-[(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]benzoic acid.
What is the SMILES notation for 4-[(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]benzoic acid?
The canonical SMILES for 4-[(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]benzoic acid is Cc1nc(SCc2ccc(C(=O)O)cc2)c2c(C)c(C)sc2n1.
What is the InChIKey of 4-[(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]benzoic acid?
The InChIKey is YVLYMVVSEKEVNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2S2/c1-9-10(2)23-16-14(9)15(18-11(3)19-16)22-8-12-4-6-13(7-5-12)17(20)21/h4-7H,8H2,1-3H3,(H,20,21).
What are the key properties of 4-[(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]benzoic acid?
4-[(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]benzoic acid has a molecular weight of 344.46 g/mol, XLogP of 4.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]benzoic acid is sourced from PubChem (CID 858870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).