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

C36H31N5O8S — CID 5101177

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

N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]-1,3-dioxo-2-benzofuran-5-carboxamide (PubChem CID 5101177) has the molecular formula C36H31N5O8S and a molecular weight of 693.74 g/mol. Its IUPAC name is N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-5-methyl-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-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]-1,3-dioxo-2-benzofuran-5-carboxamide
• PubChem CID: 5101177
• Molecular Formula: C36H31N5O8S
• Molecular Weight: 693.74 g/mol
• Exact Mass: 693.19
• IUPAC Name: N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]-1,3-dioxo-2-benzofuran-5-carboxamide
• SMILES: CC1C(CSc2nnnn2-c2ccc(O)cc2)OC(c2ccc(CNC(=O)c3ccc4c(c3)C(=O)OC4=O)cc2)OC1c1ccc(CO)cc1
• InChI: InChI=1S/C36H31N5O8S/c1-20-30(19-50-36-38-39-40-41(36)26-11-13-27(43)14-12-26)47-35(48-31(20)23-6-4-22(18-42)5-7-23)24-8-2-21(3-9-24)17-37-32(44)25-10-15-28-29(16-25)34(46)49-33(28)45/h2-16,20,30-31,35,42-43H,17-19H2,1H3,(H,37,44)
• InChIKey: MLBLTCZWSDJHDL-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 174.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.74
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-5-methyl-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-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]-1,3-dioxo-2-benzofuran-5-carboxamide (CID 5101177) is N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-5-methyl-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-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-5-methyl-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-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]-1,3-dioxo-2-benzofuran-5-carboxamide is CC1C(CSc2nnnn2-c2ccc(O)cc2)OC(c2ccc(CNC(=O)c3ccc4c(c3)C(=O)OC4=O)cc2)OC1c1ccc(CO)cc1.

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

The InChIKey is MLBLTCZWSDJHDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31N5O8S/c1-20-30(19-50-36-38-39-40-41(36)26-11-13-27(43)14-12-26)47-35(48-31(20)23-6-4-22(18-42)5-7-23)24-8-2-21(3-9-24)17-37-32(44)25-10-15-28-29(16-25)34(46)49-33(28)45/h2-16,20,30-31,35,42-43H,17-19H2,1H3,(H,37,44).

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

N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]-1,3-dioxo-2-benzofuran-5-carboxamide has a molecular weight of 693.74 g/mol, XLogP of 4.68, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]-1,3-dioxo-2-benzofuran-5-carboxamide is sourced from PubChem (CID 5101177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).