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

C21H16ClN3O2S — CID 23289549

IUPAC4-[6-chloro-4-(2-phenylethylamino)thieno[2,3-d]pyrimidin-2-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2nc(NCCc3ccccc3)c3cc(Cl)sc3n2)cc1
InChIInChI=1S/C21H16ClN3O2S/c22-17-12-16-19(23-11-10-13-4-2-1-3-5-13)24-18(25-20(16)28-17)14-6-8-15(9-7-14)21(26)27/h1-9,12H,10-11H2,(H,26,27)(H,23,24,25)
InChIKeyHEPJTEBUMZNXTO-UHFFFAOYSA-N
MW409.90 g/mol
LogP5.36
Rot. Bonds6

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

4-[6-chloro-4-(2-phenylethylamino)thieno[2,3-d]pyrimidin-2-yl]benzoic acid (PubChem CID 23289549) has the molecular formula C21H16ClN3O2S and a molecular weight of 409.90 g/mol. Its IUPAC name is 4-[6-chloro-4-(2-phenylethylamino)thieno[2,3-d]pyrimidin-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[6-chloro-4-(2-phenylethylamino)thieno[2,3-d]pyrimidin-2-yl]benzoic acid
PubChem CID23289549
Molecular FormulaC21H16ClN3O2S
Molecular Weight409.90 g/mol
Exact Mass409.07
IUPAC Name4-[6-chloro-4-(2-phenylethylamino)thieno[2,3-d]pyrimidin-2-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2nc(NCCc3ccccc3)c3cc(Cl)sc3n2)cc1
InChIInChI=1S/C21H16ClN3O2S/c22-17-12-16-19(23-11-10-13-4-2-1-3-5-13)24-18(25-20(16)28-17)14-6-8-15(9-7-14)21(26)27/h1-9,12H,10-11H2,(H,26,27)(H,23,24,25)
InChIKeyHEPJTEBUMZNXTO-UHFFFAOYSA-N
XLogP5.36
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.90
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[6-chloro-4-(2-phenylethylamino)thieno[2,3-d]pyrimidin-2-yl]benzoic acid?
The IUPAC name of 4-[6-chloro-4-(2-phenylethylamino)thieno[2,3-d]pyrimidin-2-yl]benzoic acid (CID 23289549) is 4-[6-chloro-4-(2-phenylethylamino)thieno[2,3-d]pyrimidin-2-yl]benzoic acid.
What is the SMILES notation for 4-[6-chloro-4-(2-phenylethylamino)thieno[2,3-d]pyrimidin-2-yl]benzoic acid?
The canonical SMILES for 4-[6-chloro-4-(2-phenylethylamino)thieno[2,3-d]pyrimidin-2-yl]benzoic acid is O=C(O)c1ccc(-c2nc(NCCc3ccccc3)c3cc(Cl)sc3n2)cc1.
What is the InChIKey of 4-[6-chloro-4-(2-phenylethylamino)thieno[2,3-d]pyrimidin-2-yl]benzoic acid?
The InChIKey is HEPJTEBUMZNXTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN3O2S/c22-17-12-16-19(23-11-10-13-4-2-1-3-5-13)24-18(25-20(16)28-17)14-6-8-15(9-7-14)21(26)27/h1-9,12H,10-11H2,(H,26,27)(H,23,24,25).
What are the key properties of 4-[6-chloro-4-(2-phenylethylamino)thieno[2,3-d]pyrimidin-2-yl]benzoic acid?
4-[6-chloro-4-(2-phenylethylamino)thieno[2,3-d]pyrimidin-2-yl]benzoic acid has a molecular weight of 409.90 g/mol, XLogP of 5.36, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-chloro-4-(2-phenylethylamino)thieno[2,3-d]pyrimidin-2-yl]benzoic acid is sourced from PubChem (CID 23289549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).