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

C36H31N5O7S — CID 5063305

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

N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]-1,3-dioxo-2-benzofuran-5-carboxamide (PubChem CID 5063305) has the molecular formula C36H31N5O7S and a molecular weight of 677.74 g/mol. Its IUPAC name is N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]-1,3-dioxo-2-benzofuran-5-carboxamide.

Molecular Properties

• Compound Name: N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]-1,3-dioxo-2-benzofuran-5-carboxamide
• PubChem CID: 5063305
• Molecular Formula: C36H31N5O7S
• Molecular Weight: 677.74 g/mol
• Exact Mass: 677.19
• IUPAC Name: N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]-1,3-dioxo-2-benzofuran-5-carboxamide
• SMILES: Cn1nnnc1SCC1OC(c2ccc(CNC(=O)c3ccc4c(c3)C(=O)OC4=O)cc2)OC(c2ccc(CO)cc2)C1c1ccccc1
• InChI: InChI=1S/C36H31N5O7S/c1-41-36(38-39-40-41)49-20-29-30(23-5-3-2-4-6-23)31(24-11-9-22(19-42)10-12-24)47-35(46-29)25-13-7-21(8-14-25)18-37-32(43)26-15-16-27-28(17-26)34(45)48-33(27)44/h2-17,29-31,35,42H,18-20H2,1H3,(H,37,43)
• InChIKey: NENHAGPEUYFVQF-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 154.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.74
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]-1,3-dioxo-2-benzofuran-5-carboxamide (CID 5063305) is N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]-1,3-dioxo-2-benzofuran-5-carboxamide.

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

The canonical SMILES for N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]-1,3-dioxo-2-benzofuran-5-carboxamide is Cn1nnnc1SCC1OC(c2ccc(CNC(=O)c3ccc4c(c3)C(=O)OC4=O)cc2)OC(c2ccc(CO)cc2)C1c1ccccc1.

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

The InChIKey is NENHAGPEUYFVQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31N5O7S/c1-41-36(38-39-40-41)49-20-29-30(23-5-3-2-4-6-23)31(24-11-9-22(19-42)10-12-24)47-35(46-29)25-13-7-21(8-14-25)18-37-32(43)26-15-16-27-28(17-26)34(45)48-33(27)44/h2-17,29-31,35,42H,18-20H2,1H3,(H,37,43).

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

N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]-1,3-dioxo-2-benzofuran-5-carboxamide has a molecular weight of 677.74 g/mol, XLogP of 4.67, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]-1,3-dioxo-2-benzofuran-5-carboxamide is sourced from PubChem (CID 5063305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).