4-fluoro-3-(7-methylthieno[3,2-d]pyrimidin-4-yl)sulfanylbenzoic acid

C14H9FN2O2S2 — CID 102686165

IUPAC4-fluoro-3-(7-methylthieno[3,2-d]pyrimidin-4-yl)sulfanylbenzoic acid
SMILESCc1csc2c(Sc3cc(C(=O)O)ccc3F)ncnc12
InChIInChI=1S/C14H9FN2O2S2/c1-7-5-20-12-11(7)16-6-17-13(12)21-10-4-8(14(18)19)2-3-9(10)15/h2-6H,1H3,(H,18,19)
InChIKeyGSKADCXABCLCFE-UHFFFAOYSA-N
MW320.37 g/mol
LogP3.99
Rot. Bonds3

About 4-fluoro-3-(7-methylthieno[3,2-d]pyrimidin-4-yl)sulfanylbenzoic acid

4-fluoro-3-(7-methylthieno[3,2-d]pyrimidin-4-yl)sulfanylbenzoic acid (PubChem CID 102686165) has the molecular formula C14H9FN2O2S2 and a molecular weight of 320.37 g/mol. Its IUPAC name is 4-fluoro-3-(7-methylthieno[3,2-d]pyrimidin-4-yl)sulfanylbenzoic acid.

Molecular Properties

Compound Name4-fluoro-3-(7-methylthieno[3,2-d]pyrimidin-4-yl)sulfanylbenzoic acid
PubChem CID102686165
Molecular FormulaC14H9FN2O2S2
Molecular Weight320.37 g/mol
Exact Mass320.01
IUPAC Name4-fluoro-3-(7-methylthieno[3,2-d]pyrimidin-4-yl)sulfanylbenzoic acid
SMILESCc1csc2c(Sc3cc(C(=O)O)ccc3F)ncnc12
InChIInChI=1S/C14H9FN2O2S2/c1-7-5-20-12-11(7)16-6-17-13(12)21-10-4-8(14(18)19)2-3-9(10)15/h2-6H,1H3,(H,18,19)
InChIKeyGSKADCXABCLCFE-UHFFFAOYSA-N
XLogP3.99
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(5,6-Dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylbenzoic acid
CID 2384232
2-{7-Thia-9,11-diazatricyclo[6.4.0.0,2,6]dodeca-1(12),2(6),8,10-tetraen-12-ylsulfanyl}benzoic acid
CID 2415319
2-[6-(4-Acetylphenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetic acid
CID 162658303
2-[6-(4-Ethoxycarbonylphenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylacetic acid
CID 162665981
2-Cyclopentyl-4-thieno[2,3-d]pyrimidin-4-ylbenzoic acid
CID 164616828
2-Cyclopentyl-4-thieno[3,2-d]pyrimidin-4-ylbenzoic acid
CID 164621277
4-[(5,6-Dimethylthiopheno[3,2-e]pyrimidin-4-ylthio)methyl]benzoic acid
CID 859555
2-Thieno[2,3-d]pyrimidin-4-ylsulfanylbenzoic acid
CID 2095444
3-(4-Amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)benzoic acid
CID 66550560
4-({[5-(4-Methylphenyl)thieno[2,3-d]pyrimidin-4-yl]thio}methyl)benzoic acid
CID 1264922
3-(Thieno[2,3-d]pyrimidin-4-ylamino)benzoic acid
CID 2537883
4-({8-Thia-4,6-diazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),3,5-tetraen-3-ylsulfanyl}methyl)benzoic acid
CID 1074015

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-(7-methylthieno[3,2-d]pyrimidin-4-yl)sulfanylbenzoic acid?
The IUPAC name of 4-fluoro-3-(7-methylthieno[3,2-d]pyrimidin-4-yl)sulfanylbenzoic acid (CID 102686165) is 4-fluoro-3-(7-methylthieno[3,2-d]pyrimidin-4-yl)sulfanylbenzoic acid.
What is the SMILES notation for 4-fluoro-3-(7-methylthieno[3,2-d]pyrimidin-4-yl)sulfanylbenzoic acid?
The canonical SMILES for 4-fluoro-3-(7-methylthieno[3,2-d]pyrimidin-4-yl)sulfanylbenzoic acid is Cc1csc2c(Sc3cc(C(=O)O)ccc3F)ncnc12.
What is the InChIKey of 4-fluoro-3-(7-methylthieno[3,2-d]pyrimidin-4-yl)sulfanylbenzoic acid?
The InChIKey is GSKADCXABCLCFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9FN2O2S2/c1-7-5-20-12-11(7)16-6-17-13(12)21-10-4-8(14(18)19)2-3-9(10)15/h2-6H,1H3,(H,18,19).
What are the key properties of 4-fluoro-3-(7-methylthieno[3,2-d]pyrimidin-4-yl)sulfanylbenzoic acid?
4-fluoro-3-(7-methylthieno[3,2-d]pyrimidin-4-yl)sulfanylbenzoic acid has a molecular weight of 320.37 g/mol, XLogP of 3.99, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-(7-methylthieno[3,2-d]pyrimidin-4-yl)sulfanylbenzoic acid is sourced from PubChem (CID 102686165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).