[[2-[2-(dimethylamino)-2-oxoethyl]-4-methyl-3H-pyrazol-4-yl]-[[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]amino]-oxo-λ6-sulfanylidene]oxidanium

C27H36N7O7S+ — CID 163972358

About [[2-[2-(dimethylamino)-2-oxoethyl]-4-methyl-3H-pyrazol-4-yl]-[[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]amino]-oxo-λ6-sulfanylidene]oxidanium

[[2-[2-(dimethylamino)-2-oxoethyl]-4-methyl-3H-pyrazol-4-yl]-[[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]amino]-oxo-λ6-sulfanylidene]oxidanium (PubChem CID 163972358) has the molecular formula C27H36N7O7S+ and a molecular weight of 602.69 g/mol. Its IUPAC name is [[2-[2-(dimethylamino)-2-oxoethyl]-4-methyl-3H-pyrazol-4-yl]-[[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]amino]-oxo-λ6-sulfanylidene]oxidanium.

Molecular Properties

• Compound Name: [[2-[2-(dimethylamino)-2-oxoethyl]-4-methyl-3H-pyrazol-4-yl]-[[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]amino]-oxo-λ6-sulfanylidene]oxidanium
• PubChem CID: 163972358
• Molecular Formula: C27H36N7O7S+
• Molecular Weight: 602.69 g/mol
• Exact Mass: 602.24
• IUPAC Name: [[2-[2-(dimethylamino)-2-oxoethyl]-4-methyl-3H-pyrazol-4-yl]-[[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]amino]-oxo-λ6-sulfanylidene]oxidanium
• SMILES: [H][O+]=S(=O)(Nc1nc2ccccc2nc1Nc1cc(OC)cc(OC)c1OCCCO)C1(C)C=NN(CC(=O)N(C)C)C1
• InChI: InChI=1S/C27H35N7O7S/c1-27(16-28-34(17-27)15-23(36)33(2)3)42(37,38)32-26-25(29-19-9-6-7-10-20(19)30-26)31-21-13-18(39-4)14-22(40-5)24(21)41-12-8-11-35/h6-7,9-10,13-14,16,35H,8,11-12,15,17H2,1-5H3,(H,29,31)(H,30,32,37,38)/p+1
• InChIKey: SRCHZSCVKJVYCT-UHFFFAOYSA-O
• XLogP: 2.20
• TPSA: 172.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.69
LogP ≤ 5	2.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[2-[2-(dimethylamino)-2-oxoethyl]-4-methyl-3H-pyrazol-4-yl]-[[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]amino]-oxo-λ6-sulfanylidene]oxidanium?

The IUPAC name of [[2-[2-(dimethylamino)-2-oxoethyl]-4-methyl-3H-pyrazol-4-yl]-[[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]amino]-oxo-λ6-sulfanylidene]oxidanium (CID 163972358) is [[2-[2-(dimethylamino)-2-oxoethyl]-4-methyl-3H-pyrazol-4-yl]-[[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]amino]-oxo-λ6-sulfanylidene]oxidanium.

What is the SMILES notation for [[2-[2-(dimethylamino)-2-oxoethyl]-4-methyl-3H-pyrazol-4-yl]-[[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]amino]-oxo-λ6-sulfanylidene]oxidanium?

The canonical SMILES for [[2-[2-(dimethylamino)-2-oxoethyl]-4-methyl-3H-pyrazol-4-yl]-[[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]amino]-oxo-λ6-sulfanylidene]oxidanium is [H][O+]=S(=O)(Nc1nc2ccccc2nc1Nc1cc(OC)cc(OC)c1OCCCO)C1(C)C=NN(CC(=O)N(C)C)C1.

What is the InChIKey of [[2-[2-(dimethylamino)-2-oxoethyl]-4-methyl-3H-pyrazol-4-yl]-[[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]amino]-oxo-λ6-sulfanylidene]oxidanium?

The InChIKey is SRCHZSCVKJVYCT-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H35N7O7S/c1-27(16-28-34(17-27)15-23(36)33(2)3)42(37,38)32-26-25(29-19-9-6-7-10-20(19)30-26)31-21-13-18(39-4)14-22(40-5)24(21)41-12-8-11-35/h6-7,9-10,13-14,16,35H,8,11-12,15,17H2,1-5H3,(H,29,31)(H,30,32,37,38)/p+1.

What are the key properties of [[2-[2-(dimethylamino)-2-oxoethyl]-4-methyl-3H-pyrazol-4-yl]-[[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]amino]-oxo-λ6-sulfanylidene]oxidanium?

[[2-[2-(dimethylamino)-2-oxoethyl]-4-methyl-3H-pyrazol-4-yl]-[[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]amino]-oxo-λ6-sulfanylidene]oxidanium has a molecular weight of 602.69 g/mol, XLogP of 2.20, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [[2-[2-(dimethylamino)-2-oxoethyl]-4-methyl-3H-pyrazol-4-yl]-[[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]amino]-oxo-λ6-sulfanylidene]oxidanium is sourced from PubChem (CID 163972358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).