N-[4-[[(2S)-2-ethylpiperidin-1-yl]-hydroxy-oxo-λ6-sulfanylidene]cyclohexa-2,5-dien-1-ylidene]-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide

C27H28N4O3S3 — CID 126419358

About N-[4-[[(2S)-2-ethylpiperidin-1-yl]-hydroxy-oxo-λ6-sulfanylidene]cyclohexa-2,5-dien-1-ylidene]-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide

N-[4-[[(2S)-2-ethylpiperidin-1-yl]-hydroxy-oxo-λ6-sulfanylidene]cyclohexa-2,5-dien-1-ylidene]-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide (PubChem CID 126419358) has the molecular formula C27H28N4O3S3 and a molecular weight of 552.75 g/mol. Its IUPAC name is N-[4-[[(2S)-2-ethylpiperidin-1-yl]-hydroxy-oxo-λ6-sulfanylidene]cyclohexa-2,5-dien-1-ylidene]-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide.

Molecular Properties

• Compound Name: N-[4-[[(2S)-2-ethylpiperidin-1-yl]-hydroxy-oxo-λ6-sulfanylidene]cyclohexa-2,5-dien-1-ylidene]-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
• PubChem CID: 126419358
• Molecular Formula: C27H28N4O3S3
• Molecular Weight: 552.75 g/mol
• Exact Mass: 552.13
• IUPAC Name: N-[4-[[(2S)-2-ethylpiperidin-1-yl]-hydroxy-oxo-λ6-sulfanylidene]cyclohexa-2,5-dien-1-ylidene]-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
• SMILES: CC[C@H]1CCCCN1S(=O)(O)=C1C=CC(=NC(=O)CSc2ncnc3scc(-c4ccccc4)c23)C=C1
• InChI: InChI=1S/C27H28N4O3S3/c1-2-21-10-6-7-15-31(21)37(33,34)22-13-11-20(12-14-22)30-24(32)17-36-27-25-23(19-8-4-3-5-9-19)16-35-26(25)28-18-29-27/h3-5,8-9,11-14,16,18,21H,2,6-7,10,15,17H2,1H3,(H,33,34)/t21-/m0/s1
• InChIKey: SJDUDXXNXGHHTQ-NRFANRHFSA-N
• XLogP: 5.65
• TPSA: 95.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.75
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(2S)-2-ethylpiperidin-1-yl]-hydroxy-oxo-λ6-sulfanylidene]cyclohexa-2,5-dien-1-ylidene]-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide?

The IUPAC name of N-[4-[[(2S)-2-ethylpiperidin-1-yl]-hydroxy-oxo-λ6-sulfanylidene]cyclohexa-2,5-dien-1-ylidene]-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide (CID 126419358) is N-[4-[[(2S)-2-ethylpiperidin-1-yl]-hydroxy-oxo-λ6-sulfanylidene]cyclohexa-2,5-dien-1-ylidene]-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide.

What is the SMILES notation for N-[4-[[(2S)-2-ethylpiperidin-1-yl]-hydroxy-oxo-λ6-sulfanylidene]cyclohexa-2,5-dien-1-ylidene]-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide?

The canonical SMILES for N-[4-[[(2S)-2-ethylpiperidin-1-yl]-hydroxy-oxo-λ6-sulfanylidene]cyclohexa-2,5-dien-1-ylidene]-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide is CC[C@H]1CCCCN1S(=O)(O)=C1C=CC(=NC(=O)CSc2ncnc3scc(-c4ccccc4)c23)C=C1.

What is the InChIKey of N-[4-[[(2S)-2-ethylpiperidin-1-yl]-hydroxy-oxo-λ6-sulfanylidene]cyclohexa-2,5-dien-1-ylidene]-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide?

The InChIKey is SJDUDXXNXGHHTQ-NRFANRHFSA-N. The full InChI is InChI=1S/C27H28N4O3S3/c1-2-21-10-6-7-15-31(21)37(33,34)22-13-11-20(12-14-22)30-24(32)17-36-27-25-23(19-8-4-3-5-9-19)16-35-26(25)28-18-29-27/h3-5,8-9,11-14,16,18,21H,2,6-7,10,15,17H2,1H3,(H,33,34)/t21-/m0/s1.

What are the key properties of N-[4-[[(2S)-2-ethylpiperidin-1-yl]-hydroxy-oxo-λ6-sulfanylidene]cyclohexa-2,5-dien-1-ylidene]-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide?

N-[4-[[(2S)-2-ethylpiperidin-1-yl]-hydroxy-oxo-λ6-sulfanylidene]cyclohexa-2,5-dien-1-ylidene]-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide has a molecular weight of 552.75 g/mol, XLogP of 5.65, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[(2S)-2-ethylpiperidin-1-yl]-hydroxy-oxo-λ6-sulfanylidene]cyclohexa-2,5-dien-1-ylidene]-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide is sourced from PubChem (CID 126419358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).