N-(2-hydroxyethyl)-3-[[4-[2-[(1-methylindol-3-yl)methylidene]hydrazinyl]thieno[2,3-d]pyrimidin-6-yl]methyl]benzamide

C26H24N6O2S — CID 70035846

About N-(2-hydroxyethyl)-3-[[4-[2-[(1-methylindol-3-yl)methylidene]hydrazinyl]thieno[2,3-d]pyrimidin-6-yl]methyl]benzamide

N-(2-hydroxyethyl)-3-[[4-[2-[(1-methylindol-3-yl)methylidene]hydrazinyl]thieno[2,3-d]pyrimidin-6-yl]methyl]benzamide (PubChem CID 70035846) has the molecular formula C26H24N6O2S and a molecular weight of 484.59 g/mol. Its IUPAC name is N-(2-hydroxyethyl)-3-[[4-[2-[(1-methylindol-3-yl)methylidene]hydrazinyl]thieno[2,3-d]pyrimidin-6-yl]methyl]benzamide.

Molecular Properties

• Compound Name: N-(2-hydroxyethyl)-3-[[4-[2-[(1-methylindol-3-yl)methylidene]hydrazinyl]thieno[2,3-d]pyrimidin-6-yl]methyl]benzamide
• PubChem CID: 70035846
• Molecular Formula: C26H24N6O2S
• Molecular Weight: 484.59 g/mol
• Exact Mass: 484.17
• IUPAC Name: N-(2-hydroxyethyl)-3-[[4-[2-[(1-methylindol-3-yl)methylidene]hydrazinyl]thieno[2,3-d]pyrimidin-6-yl]methyl]benzamide
• SMILES: Cn1cc(C=NNc2ncnc3sc(Cc4cccc(C(=O)NCCO)c4)cc23)c2ccccc21
• InChI: InChI=1S/C26H24N6O2S/c1-32-15-19(21-7-2-3-8-23(21)32)14-30-31-24-22-13-20(35-26(22)29-16-28-24)12-17-5-4-6-18(11-17)25(34)27-9-10-33/h2-8,11,13-16,33H,9-10,12H2,1H3,(H,27,34)(H,28,29,31)
• InChIKey: JIBUBNFZSGLSNQ-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 104.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.59
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxyethyl)-3-[[4-[2-[(1-methylindol-3-yl)methylidene]hydrazinyl]thieno[2,3-d]pyrimidin-6-yl]methyl]benzamide?

The IUPAC name of N-(2-hydroxyethyl)-3-[[4-[2-[(1-methylindol-3-yl)methylidene]hydrazinyl]thieno[2,3-d]pyrimidin-6-yl]methyl]benzamide (CID 70035846) is N-(2-hydroxyethyl)-3-[[4-[2-[(1-methylindol-3-yl)methylidene]hydrazinyl]thieno[2,3-d]pyrimidin-6-yl]methyl]benzamide.

What is the SMILES notation for N-(2-hydroxyethyl)-3-[[4-[2-[(1-methylindol-3-yl)methylidene]hydrazinyl]thieno[2,3-d]pyrimidin-6-yl]methyl]benzamide?

The canonical SMILES for N-(2-hydroxyethyl)-3-[[4-[2-[(1-methylindol-3-yl)methylidene]hydrazinyl]thieno[2,3-d]pyrimidin-6-yl]methyl]benzamide is Cn1cc(C=NNc2ncnc3sc(Cc4cccc(C(=O)NCCO)c4)cc23)c2ccccc21.

What is the InChIKey of N-(2-hydroxyethyl)-3-[[4-[2-[(1-methylindol-3-yl)methylidene]hydrazinyl]thieno[2,3-d]pyrimidin-6-yl]methyl]benzamide?

The InChIKey is JIBUBNFZSGLSNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N6O2S/c1-32-15-19(21-7-2-3-8-23(21)32)14-30-31-24-22-13-20(35-26(22)29-16-28-24)12-17-5-4-6-18(11-17)25(34)27-9-10-33/h2-8,11,13-16,33H,9-10,12H2,1H3,(H,27,34)(H,28,29,31).

What are the key properties of N-(2-hydroxyethyl)-3-[[4-[2-[(1-methylindol-3-yl)methylidene]hydrazinyl]thieno[2,3-d]pyrimidin-6-yl]methyl]benzamide?

N-(2-hydroxyethyl)-3-[[4-[2-[(1-methylindol-3-yl)methylidene]hydrazinyl]thieno[2,3-d]pyrimidin-6-yl]methyl]benzamide has a molecular weight of 484.59 g/mol, XLogP of 3.94, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-hydroxyethyl)-3-[[4-[2-[(1-methylindol-3-yl)methylidene]hydrazinyl]thieno[2,3-d]pyrimidin-6-yl]methyl]benzamide is sourced from PubChem (CID 70035846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).