4-[[2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]amino]benzoic acid

C21H15N3O3S2 — CID 2458897

IUPAC4-[[2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]amino]benzoic acid
SMILESO=C(CSc1ncnc2scc(-c3ccccc3)c12)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C21H15N3O3S2/c25-17(24-15-8-6-14(7-9-15)21(26)27)11-29-20-18-16(13-4-2-1-3-5-13)10-28-19(18)22-12-23-20/h1-10,12H,11H2,(H,24,25)(H,26,27)
InChIKeyGMSGDTOFAVSQFR-UHFFFAOYSA-N
MW421.50 g/mol
LogP4.79
Rot. Bonds6

About 4-[[2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]amino]benzoic acid

4-[[2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]amino]benzoic acid (PubChem CID 2458897) has the molecular formula C21H15N3O3S2 and a molecular weight of 421.50 g/mol. Its IUPAC name is 4-[[2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]amino]benzoic acid
PubChem CID2458897
Molecular FormulaC21H15N3O3S2
Molecular Weight421.50 g/mol
Exact Mass421.06
IUPAC Name4-[[2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]amino]benzoic acid
SMILESO=C(CSc1ncnc2scc(-c3ccccc3)c12)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C21H15N3O3S2/c25-17(24-15-8-6-14(7-9-15)21(26)27)11-29-20-18-16(13-4-2-1-3-5-13)10-28-19(18)22-12-23-20/h1-10,12H,11H2,(H,24,25)(H,26,27)
InChIKeyGMSGDTOFAVSQFR-UHFFFAOYSA-N
XLogP4.79
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]amino]benzoic acid?
The IUPAC name of 4-[[2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]amino]benzoic acid (CID 2458897) is 4-[[2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]amino]benzoic acid?
The canonical SMILES for 4-[[2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]amino]benzoic acid is O=C(CSc1ncnc2scc(-c3ccccc3)c12)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]amino]benzoic acid?
The InChIKey is GMSGDTOFAVSQFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3O3S2/c25-17(24-15-8-6-14(7-9-15)21(26)27)11-29-20-18-16(13-4-2-1-3-5-13)10-28-19(18)22-12-23-20/h1-10,12H,11H2,(H,24,25)(H,26,27).
What are the key properties of 4-[[2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]amino]benzoic acid?
4-[[2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]amino]benzoic acid has a molecular weight of 421.50 g/mol, XLogP of 4.79, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]amino]benzoic acid is sourced from PubChem (CID 2458897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).