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

C26H24N6O2S — CID 173249154

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

N-ethyl-N-hydroxy-3-[[4-[2-[(1-methylindol-3-yl)methylidene]hydrazinyl]thieno[2,3-d]pyrimidin-6-yl]methyl]benzamide (PubChem CID 173249154) has the molecular formula C26H24N6O2S and a molecular weight of 484.59 g/mol. Its IUPAC name is N-ethyl-N-hydroxy-3-[[4-[2-[(1-methylindol-3-yl)methylidene]hydrazinyl]thieno[2,3-d]pyrimidin-6-yl]methyl]benzamide.

Molecular Properties

• Compound Name: N-ethyl-N-hydroxy-3-[[4-[2-[(1-methylindol-3-yl)methylidene]hydrazinyl]thieno[2,3-d]pyrimidin-6-yl]methyl]benzamide
• PubChem CID: 173249154
• Molecular Formula: C26H24N6O2S
• Molecular Weight: 484.59 g/mol
• Exact Mass: 484.17
• IUPAC Name: N-ethyl-N-hydroxy-3-[[4-[2-[(1-methylindol-3-yl)methylidene]hydrazinyl]thieno[2,3-d]pyrimidin-6-yl]methyl]benzamide
• SMILES: CCN(O)C(=O)c1cccc(Cc2cc3c(NN=Cc4cn(C)c5ccccc45)ncnc3s2)c1
• InChI: InChI=1S/C26H24N6O2S/c1-3-32(34)26(33)18-8-6-7-17(11-18)12-20-13-22-24(27-16-28-25(22)35-20)30-29-14-19-15-31(2)23-10-5-4-9-21(19)23/h4-11,13-16,34H,3,12H2,1-2H3,(H,27,28,30)
• InChIKey: IWAUYSZVPMIENN-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 95.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.59
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'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-ethyl-N-hydroxy-3-[[4-[2-[(1-methylindol-3-yl)methylidene]hydrazinyl]thieno[2,3-d]pyrimidin-6-yl]methyl]benzamide?

The IUPAC name of N-ethyl-N-hydroxy-3-[[4-[2-[(1-methylindol-3-yl)methylidene]hydrazinyl]thieno[2,3-d]pyrimidin-6-yl]methyl]benzamide (CID 173249154) is N-ethyl-N-hydroxy-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-ethyl-N-hydroxy-3-[[4-[2-[(1-methylindol-3-yl)methylidene]hydrazinyl]thieno[2,3-d]pyrimidin-6-yl]methyl]benzamide?

The canonical SMILES for N-ethyl-N-hydroxy-3-[[4-[2-[(1-methylindol-3-yl)methylidene]hydrazinyl]thieno[2,3-d]pyrimidin-6-yl]methyl]benzamide is CCN(O)C(=O)c1cccc(Cc2cc3c(NN=Cc4cn(C)c5ccccc45)ncnc3s2)c1.

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

The InChIKey is IWAUYSZVPMIENN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N6O2S/c1-3-32(34)26(33)18-8-6-7-17(11-18)12-20-13-22-24(27-16-28-25(22)35-20)30-29-14-19-15-31(2)23-10-5-4-9-21(19)23/h4-11,13-16,34H,3,12H2,1-2H3,(H,27,28,30).

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

N-ethyl-N-hydroxy-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 5.07, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-N-hydroxy-3-[[4-[2-[(1-methylindol-3-yl)methylidene]hydrazinyl]thieno[2,3-d]pyrimidin-6-yl]methyl]benzamide is sourced from PubChem (CID 173249154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).