3-[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]benzamide

C23H20N4O2S — CID 59468380

IUPAC3-[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]benzamide
SMILESCC(O)c1cccc(Nc2nccc(-c3ccc(-c4cccc(C(N)=O)c4)s3)n2)c1
InChIInChI=1S/C23H20N4O2S/c1-14(28)15-4-3-7-18(13-15)26-23-25-11-10-19(27-23)21-9-8-20(30-21)16-5-2-6-17(12-16)22(24)29/h2-14,28H,1H3,(H2,24,29)(H,25,26,27)
InChIKeyARLDLIJLIQLFEI-UHFFFAOYSA-N
MW416.51 g/mol
LogP4.77
Rot. Bonds6

About 3-[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]benzamide

3-[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]benzamide (PubChem CID 59468380) has the molecular formula C23H20N4O2S and a molecular weight of 416.51 g/mol. Its IUPAC name is 3-[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]benzamide.

Molecular Properties

Compound Name3-[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]benzamide
PubChem CID59468380
Molecular FormulaC23H20N4O2S
Molecular Weight416.51 g/mol
Exact Mass416.13
IUPAC Name3-[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]benzamide
SMILESCC(O)c1cccc(Nc2nccc(-c3ccc(-c4cccc(C(N)=O)c4)s3)n2)c1
InChIInChI=1S/C23H20N4O2S/c1-14(28)15-4-3-7-18(13-15)26-23-25-11-10-19(27-23)21-9-8-20(30-21)16-5-2-6-17(12-16)22(24)29/h2-14,28H,1H3,(H2,24,29)(H,25,26,27)
InChIKeyARLDLIJLIQLFEI-UHFFFAOYSA-N
XLogP4.77
TPSA101.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.51
LogP ≤ 54.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]benzamide?
The IUPAC name of 3-[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]benzamide (CID 59468380) is 3-[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]benzamide.
What is the SMILES notation for 3-[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]benzamide?
The canonical SMILES for 3-[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]benzamide is CC(O)c1cccc(Nc2nccc(-c3ccc(-c4cccc(C(N)=O)c4)s3)n2)c1.
What is the InChIKey of 3-[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]benzamide?
The InChIKey is ARLDLIJLIQLFEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O2S/c1-14(28)15-4-3-7-18(13-15)26-23-25-11-10-19(27-23)21-9-8-20(30-21)16-5-2-6-17(12-16)22(24)29/h2-14,28H,1H3,(H2,24,29)(H,25,26,27).
What are the key properties of 3-[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]benzamide?
3-[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]benzamide has a molecular weight of 416.51 g/mol, XLogP of 4.77, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]benzamide is sourced from PubChem (CID 59468380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).