3-[4-[2-(4-hydroxyphenyl)ethylamino]thieno[3,2-d]pyrimidin-6-yl]benzoic acid

C21H17N3O3S — CID 25164206

IUPAC3-[4-[2-(4-hydroxyphenyl)ethylamino]thieno[3,2-d]pyrimidin-6-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2cc3ncnc(NCCc4ccc(O)cc4)c3s2)c1
InChIInChI=1S/C21H17N3O3S/c25-16-6-4-13(5-7-16)8-9-22-20-19-17(23-12-24-20)11-18(28-19)14-2-1-3-15(10-14)21(26)27/h1-7,10-12,25H,8-9H2,(H,26,27)(H,22,23,24)
InChIKeyIWPQXTGSWXXSEW-UHFFFAOYSA-N
MW391.45 g/mol
LogP4.42
Rot. Bonds6

About 3-[4-[2-(4-hydroxyphenyl)ethylamino]thieno[3,2-d]pyrimidin-6-yl]benzoic acid

3-[4-[2-(4-hydroxyphenyl)ethylamino]thieno[3,2-d]pyrimidin-6-yl]benzoic acid (PubChem CID 25164206) has the molecular formula C21H17N3O3S and a molecular weight of 391.45 g/mol. Its IUPAC name is 3-[4-[2-(4-hydroxyphenyl)ethylamino]thieno[3,2-d]pyrimidin-6-yl]benzoic acid.

Molecular Properties

Compound Name3-[4-[2-(4-hydroxyphenyl)ethylamino]thieno[3,2-d]pyrimidin-6-yl]benzoic acid
PubChem CID25164206
Molecular FormulaC21H17N3O3S
Molecular Weight391.45 g/mol
Exact Mass391.10
IUPAC Name3-[4-[2-(4-hydroxyphenyl)ethylamino]thieno[3,2-d]pyrimidin-6-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2cc3ncnc(NCCc4ccc(O)cc4)c3s2)c1
InChIInChI=1S/C21H17N3O3S/c25-16-6-4-13(5-7-16)8-9-22-20-19-17(23-12-24-20)11-18(28-19)14-2-1-3-15(10-14)21(26)27/h1-7,10-12,25H,8-9H2,(H,26,27)(H,22,23,24)
InChIKeyIWPQXTGSWXXSEW-UHFFFAOYSA-N
XLogP4.42
TPSA95.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(4-hydroxyphenyl)ethylamino]thieno[3,2-d]pyrimidin-6-yl]benzoic acid?
The IUPAC name of 3-[4-[2-(4-hydroxyphenyl)ethylamino]thieno[3,2-d]pyrimidin-6-yl]benzoic acid (CID 25164206) is 3-[4-[2-(4-hydroxyphenyl)ethylamino]thieno[3,2-d]pyrimidin-6-yl]benzoic acid.
What is the SMILES notation for 3-[4-[2-(4-hydroxyphenyl)ethylamino]thieno[3,2-d]pyrimidin-6-yl]benzoic acid?
The canonical SMILES for 3-[4-[2-(4-hydroxyphenyl)ethylamino]thieno[3,2-d]pyrimidin-6-yl]benzoic acid is O=C(O)c1cccc(-c2cc3ncnc(NCCc4ccc(O)cc4)c3s2)c1.
What is the InChIKey of 3-[4-[2-(4-hydroxyphenyl)ethylamino]thieno[3,2-d]pyrimidin-6-yl]benzoic acid?
The InChIKey is IWPQXTGSWXXSEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O3S/c25-16-6-4-13(5-7-16)8-9-22-20-19-17(23-12-24-20)11-18(28-19)14-2-1-3-15(10-14)21(26)27/h1-7,10-12,25H,8-9H2,(H,26,27)(H,22,23,24).
What are the key properties of 3-[4-[2-(4-hydroxyphenyl)ethylamino]thieno[3,2-d]pyrimidin-6-yl]benzoic acid?
3-[4-[2-(4-hydroxyphenyl)ethylamino]thieno[3,2-d]pyrimidin-6-yl]benzoic acid has a molecular weight of 391.45 g/mol, XLogP of 4.42, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(4-hydroxyphenyl)ethylamino]thieno[3,2-d]pyrimidin-6-yl]benzoic acid is sourced from PubChem (CID 25164206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).