N-[4-[(benzylamino)-hydroxy-oxo-λ6-sulfanylidene]cyclohexa-2,5-dien-1-ylidene]-2-[(8-methyl-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-7-yl)sulfanyl]acetamide

C27H25N3O5S2 — CID 126419290

About N-[4-[(benzylamino)-hydroxy-oxo-λ6-sulfanylidene]cyclohexa-2,5-dien-1-ylidene]-2-[(8-methyl-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-7-yl)sulfanyl]acetamide

N-[4-[(benzylamino)-hydroxy-oxo-λ6-sulfanylidene]cyclohexa-2,5-dien-1-ylidene]-2-[(8-methyl-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-7-yl)sulfanyl]acetamide (PubChem CID 126419290) has the molecular formula C27H25N3O5S2 and a molecular weight of 535.65 g/mol. Its IUPAC name is N-[4-[(benzylamino)-hydroxy-oxo-λ6-sulfanylidene]cyclohexa-2,5-dien-1-ylidene]-2-[(8-methyl-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-7-yl)sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[(benzylamino)-hydroxy-oxo-λ6-sulfanylidene]cyclohexa-2,5-dien-1-ylidene]-2-[(8-methyl-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-7-yl)sulfanyl]acetamide
• PubChem CID: 126419290
• Molecular Formula: C27H25N3O5S2
• Molecular Weight: 535.65 g/mol
• Exact Mass: 535.12
• IUPAC Name: N-[4-[(benzylamino)-hydroxy-oxo-λ6-sulfanylidene]cyclohexa-2,5-dien-1-ylidene]-2-[(8-methyl-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-7-yl)sulfanyl]acetamide
• SMILES: Cc1cc2cc3c(cc2nc1SCC(=O)N=C1C=CC(=S(=O)(O)NCc2ccccc2)C=C1)OCCO3
• InChI: InChI=1S/C27H25N3O5S2/c1-18-13-20-14-24-25(35-12-11-34-24)15-23(20)30-27(18)36-17-26(31)29-21-7-9-22(10-8-21)37(32,33)28-16-19-5-3-2-4-6-19/h2-10,13-15H,11-12,16-17H2,1H3,(H2,28,32,33)
• InChIKey: PDQMEDXBKUOQGR-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 110.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.65
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	2
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-[(benzylamino)-hydroxy-oxo-λ6-sulfanylidene]cyclohexa-2,5-dien-1-ylidene]-2-[(8-methyl-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-7-yl)sulfanyl]acetamide?

The IUPAC name of N-[4-[(benzylamino)-hydroxy-oxo-λ6-sulfanylidene]cyclohexa-2,5-dien-1-ylidene]-2-[(8-methyl-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-7-yl)sulfanyl]acetamide (CID 126419290) is N-[4-[(benzylamino)-hydroxy-oxo-λ6-sulfanylidene]cyclohexa-2,5-dien-1-ylidene]-2-[(8-methyl-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-7-yl)sulfanyl]acetamide.

What is the SMILES notation for N-[4-[(benzylamino)-hydroxy-oxo-λ6-sulfanylidene]cyclohexa-2,5-dien-1-ylidene]-2-[(8-methyl-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-7-yl)sulfanyl]acetamide?

The canonical SMILES for N-[4-[(benzylamino)-hydroxy-oxo-λ6-sulfanylidene]cyclohexa-2,5-dien-1-ylidene]-2-[(8-methyl-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-7-yl)sulfanyl]acetamide is Cc1cc2cc3c(cc2nc1SCC(=O)N=C1C=CC(=S(=O)(O)NCc2ccccc2)C=C1)OCCO3.

What is the InChIKey of N-[4-[(benzylamino)-hydroxy-oxo-λ6-sulfanylidene]cyclohexa-2,5-dien-1-ylidene]-2-[(8-methyl-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-7-yl)sulfanyl]acetamide?

The InChIKey is PDQMEDXBKUOQGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O5S2/c1-18-13-20-14-24-25(35-12-11-34-24)15-23(20)30-27(18)36-17-26(31)29-21-7-9-22(10-8-21)37(32,33)28-16-19-5-3-2-4-6-19/h2-10,13-15H,11-12,16-17H2,1H3,(H2,28,32,33).

What are the key properties of N-[4-[(benzylamino)-hydroxy-oxo-λ6-sulfanylidene]cyclohexa-2,5-dien-1-ylidene]-2-[(8-methyl-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-7-yl)sulfanyl]acetamide?

N-[4-[(benzylamino)-hydroxy-oxo-λ6-sulfanylidene]cyclohexa-2,5-dien-1-ylidene]-2-[(8-methyl-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-7-yl)sulfanyl]acetamide has a molecular weight of 535.65 g/mol, XLogP of 4.13, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(benzylamino)-hydroxy-oxo-λ6-sulfanylidene]cyclohexa-2,5-dien-1-ylidene]-2-[(8-methyl-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-7-yl)sulfanyl]acetamide is sourced from PubChem (CID 126419290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).