N-[[4-[(4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]-1,3-dioxo-2-benzofuran-5-carboxamide

C33H28N2O8S — CID 6679590

About N-[[4-[(4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]-1,3-dioxo-2-benzofuran-5-carboxamide

N-[[4-[(4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]-1,3-dioxo-2-benzofuran-5-carboxamide (PubChem CID 6679590) has the molecular formula C33H28N2O8S and a molecular weight of 612.66 g/mol. Its IUPAC name is N-[[4-[(4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]-1,3-dioxo-2-benzofuran-5-carboxamide.

Molecular Properties

• Compound Name: N-[[4-[(4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]-1,3-dioxo-2-benzofuran-5-carboxamide
• PubChem CID: 6679590
• Molecular Formula: C33H28N2O8S
• Molecular Weight: 612.66 g/mol
• Exact Mass: 612.16
• IUPAC Name: N-[[4-[(4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]-1,3-dioxo-2-benzofuran-5-carboxamide
• SMILES: O=C(NCc1ccc(C2O[C@H](CSc3cccc[n+]3[O-])C[C@H](c3ccc(CO)cc3)O2)cc1)c1ccc2c(c1)C(=O)OC2=O
• InChI: InChI=1S/C33H28N2O8S/c36-18-21-6-8-22(9-7-21)28-16-25(19-44-29-3-1-2-14-35(29)40)41-33(42-28)23-10-4-20(5-11-23)17-34-30(37)24-12-13-26-27(15-24)32(39)43-31(26)38/h1-15,25,28,33,36H,16-19H2,(H,34,37)/t25-,28+,33?/m0/s1
• InChIKey: IRXFCNAWVRXBLV-FLLLVALTSA-N
• XLogP: 4.39
• TPSA: 138.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.66
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]-1,3-dioxo-2-benzofuran-5-carboxamide?

The IUPAC name of N-[[4-[(4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]-1,3-dioxo-2-benzofuran-5-carboxamide (CID 6679590) is N-[[4-[(4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]-1,3-dioxo-2-benzofuran-5-carboxamide.

What is the SMILES notation for N-[[4-[(4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]-1,3-dioxo-2-benzofuran-5-carboxamide?

The canonical SMILES for N-[[4-[(4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]-1,3-dioxo-2-benzofuran-5-carboxamide is O=C(NCc1ccc(C2O[C@H](CSc3cccc[n+]3[O-])C[C@H](c3ccc(CO)cc3)O2)cc1)c1ccc2c(c1)C(=O)OC2=O.

What is the InChIKey of N-[[4-[(4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]-1,3-dioxo-2-benzofuran-5-carboxamide?

The InChIKey is IRXFCNAWVRXBLV-FLLLVALTSA-N. The full InChI is InChI=1S/C33H28N2O8S/c36-18-21-6-8-22(9-7-21)28-16-25(19-44-29-3-1-2-14-35(29)40)41-33(42-28)23-10-4-20(5-11-23)17-34-30(37)24-12-13-26-27(15-24)32(39)43-31(26)38/h1-15,25,28,33,36H,16-19H2,(H,34,37)/t25-,28+,33?/m0/s1.

What are the key properties of N-[[4-[(4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]-1,3-dioxo-2-benzofuran-5-carboxamide?

N-[[4-[(4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]-1,3-dioxo-2-benzofuran-5-carboxamide has a molecular weight of 612.66 g/mol, XLogP of 4.39, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[(4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]-1,3-dioxo-2-benzofuran-5-carboxamide is sourced from PubChem (CID 6679590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).