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

C21H16N2O2S2 — CID 1264922

IUPAC4-[[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylmethyl]benzoic acid
SMILESCc1ccc(-c2csc3ncnc(SCc4ccc(C(=O)O)cc4)c23)cc1
InChIInChI=1S/C21H16N2O2S2/c1-13-2-6-15(7-3-13)17-11-27-20-18(17)19(22-12-23-20)26-10-14-4-8-16(9-5-14)21(24)25/h2-9,11-12H,10H2,1H3,(H,24,25)
InChIKeyUUBCUYADTFBTPN-UHFFFAOYSA-N
MW392.51 g/mol
LogP5.66
Rot. Bonds5

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

4-[[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylmethyl]benzoic acid (PubChem CID 1264922) has the molecular formula C21H16N2O2S2 and a molecular weight of 392.51 g/mol. Its IUPAC name is 4-[[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name4-[[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylmethyl]benzoic acid
PubChem CID1264922
Molecular FormulaC21H16N2O2S2
Molecular Weight392.51 g/mol
Exact Mass392.07
IUPAC Name4-[[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylmethyl]benzoic acid
SMILESCc1ccc(-c2csc3ncnc(SCc4ccc(C(=O)O)cc4)c23)cc1
InChIInChI=1S/C21H16N2O2S2/c1-13-2-6-15(7-3-13)17-11-27-20-18(17)19(22-12-23-20)26-10-14-4-8-16(9-5-14)21(24)25/h2-9,11-12H,10H2,1H3,(H,24,25)
InChIKeyUUBCUYADTFBTPN-UHFFFAOYSA-N
XLogP5.66
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.51
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylmethyl]benzoic acid?
The IUPAC name of 4-[[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylmethyl]benzoic acid (CID 1264922) is 4-[[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylmethyl]benzoic acid.
What is the SMILES notation for 4-[[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylmethyl]benzoic acid?
The canonical SMILES for 4-[[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylmethyl]benzoic acid is Cc1ccc(-c2csc3ncnc(SCc4ccc(C(=O)O)cc4)c23)cc1.
What is the InChIKey of 4-[[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylmethyl]benzoic acid?
The InChIKey is UUBCUYADTFBTPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O2S2/c1-13-2-6-15(7-3-13)17-11-27-20-18(17)19(22-12-23-20)26-10-14-4-8-16(9-5-14)21(24)25/h2-9,11-12H,10H2,1H3,(H,24,25).
What are the key properties of 4-[[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylmethyl]benzoic acid?
4-[[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylmethyl]benzoic acid has a molecular weight of 392.51 g/mol, XLogP of 5.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylmethyl]benzoic acid is sourced from PubChem (CID 1264922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).