N-[[2-[2,3-dihydroxypropyl(methyl)amino]-2-oxoethyl]-methyl-oxo-λ6-sulfanylidene]-5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carboxamide

C27H28N4O7S — CID 146970580

About N-[[2-[2,3-dihydroxypropyl(methyl)amino]-2-oxoethyl]-methyl-oxo-λ6-sulfanylidene]-5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carboxamide

N-[[2-[2,3-dihydroxypropyl(methyl)amino]-2-oxoethyl]-methyl-oxo-λ6-sulfanylidene]-5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carboxamide (PubChem CID 146970580) has the molecular formula C27H28N4O7S and a molecular weight of 552.61 g/mol. Its IUPAC name is N-[[2-[2,3-dihydroxypropyl(methyl)amino]-2-oxoethyl]-methyl-oxo-λ6-sulfanylidene]-5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[[2-[2,3-dihydroxypropyl(methyl)amino]-2-oxoethyl]-methyl-oxo-λ6-sulfanylidene]-5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carboxamide
• PubChem CID: 146970580
• Molecular Formula: C27H28N4O7S
• Molecular Weight: 552.61 g/mol
• Exact Mass: 552.17
• IUPAC Name: N-[[2-[2,3-dihydroxypropyl(methyl)amino]-2-oxoethyl]-methyl-oxo-λ6-sulfanylidene]-5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carboxamide
• SMILES: Cc1ccoc1C(=O)Nc1cccc(C#Cc2cncc(C(=O)N=[S@](C)(=O)CC(=O)N(C)CC(O)CO)c2)c1
• InChI: InChI=1S/C27H28N4O7S/c1-18-9-10-38-25(18)27(36)29-22-6-4-5-19(12-22)7-8-20-11-21(14-28-13-20)26(35)30-39(3,37)17-24(34)31(2)15-23(33)16-32/h4-6,9-14,23,32-33H,15-17H2,1-3H3,(H,29,36)/t23?,39-/m1/s1
• InChIKey: AMIPZZBTIUPMQF-SSPSQDPWSA-N
• XLogP: 1.68
• TPSA: 162.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.61
LogP ≤ 5	1.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[2-[2,3-dihydroxypropyl(methyl)amino]-2-oxoethyl]-methyl-oxo-λ6-sulfanylidene]-5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carboxamide?

The IUPAC name of N-[[2-[2,3-dihydroxypropyl(methyl)amino]-2-oxoethyl]-methyl-oxo-λ6-sulfanylidene]-5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carboxamide (CID 146970580) is N-[[2-[2,3-dihydroxypropyl(methyl)amino]-2-oxoethyl]-methyl-oxo-λ6-sulfanylidene]-5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carboxamide.

What is the SMILES notation for N-[[2-[2,3-dihydroxypropyl(methyl)amino]-2-oxoethyl]-methyl-oxo-λ6-sulfanylidene]-5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carboxamide?

The canonical SMILES for N-[[2-[2,3-dihydroxypropyl(methyl)amino]-2-oxoethyl]-methyl-oxo-λ6-sulfanylidene]-5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carboxamide is Cc1ccoc1C(=O)Nc1cccc(C#Cc2cncc(C(=O)N=[S@](C)(=O)CC(=O)N(C)CC(O)CO)c2)c1.

What is the InChIKey of N-[[2-[2,3-dihydroxypropyl(methyl)amino]-2-oxoethyl]-methyl-oxo-λ6-sulfanylidene]-5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carboxamide?

The InChIKey is AMIPZZBTIUPMQF-SSPSQDPWSA-N. The full InChI is InChI=1S/C27H28N4O7S/c1-18-9-10-38-25(18)27(36)29-22-6-4-5-19(12-22)7-8-20-11-21(14-28-13-20)26(35)30-39(3,37)17-24(34)31(2)15-23(33)16-32/h4-6,9-14,23,32-33H,15-17H2,1-3H3,(H,29,36)/t23?,39-/m1/s1.

What are the key properties of N-[[2-[2,3-dihydroxypropyl(methyl)amino]-2-oxoethyl]-methyl-oxo-λ6-sulfanylidene]-5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carboxamide?

N-[[2-[2,3-dihydroxypropyl(methyl)amino]-2-oxoethyl]-methyl-oxo-λ6-sulfanylidene]-5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carboxamide has a molecular weight of 552.61 g/mol, XLogP of 1.68, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-[2,3-dihydroxypropyl(methyl)amino]-2-oxoethyl]-methyl-oxo-λ6-sulfanylidene]-5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carboxamide is sourced from PubChem (CID 146970580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).