[3-[4-[4-[(E)-N-(1-hydroxyethoxy)-C-methylcarbonimidoyl]phenyl]sulfanylphenyl]-1-benzofuran-2-yl]-phenylmethanone

C31H25NO4S — CID 166894147

IUPAC[3-[4-[4-[(E)-N-(1-hydroxyethoxy)-C-methylcarbonimidoyl]phenyl]sulfanylphenyl]-1-benzofuran-2-yl]-phenylmethanone
SMILESC/C(=N\OC(C)O)c1ccc(Sc2ccc(-c3c(C(=O)c4ccccc4)oc4ccccc34)cc2)cc1
InChIInChI=1S/C31H25NO4S/c1-20(32-36-21(2)33)22-12-16-25(17-13-22)37-26-18-14-23(15-19-26)29-27-10-6-7-11-28(27)35-31(29)30(34)24-8-4-3-5-9-24/h3-19,21,33H,1-2H3/b32-20+
InChIKeyNZEGMZVJPUAHRF-UZWMFBFFSA-N
MW507.61 g/mol
LogP7.56
Rot. Bonds8

About [3-[4-[4-[(E)-N-(1-hydroxyethoxy)-C-methylcarbonimidoyl]phenyl]sulfanylphenyl]-1-benzofuran-2-yl]-phenylmethanone

[3-[4-[4-[(E)-N-(1-hydroxyethoxy)-C-methylcarbonimidoyl]phenyl]sulfanylphenyl]-1-benzofuran-2-yl]-phenylmethanone (PubChem CID 166894147) has the molecular formula C31H25NO4S and a molecular weight of 507.61 g/mol. Its IUPAC name is [3-[4-[4-[(E)-N-(1-hydroxyethoxy)-C-methylcarbonimidoyl]phenyl]sulfanylphenyl]-1-benzofuran-2-yl]-phenylmethanone.

Molecular Properties

Compound Name[3-[4-[4-[(E)-N-(1-hydroxyethoxy)-C-methylcarbonimidoyl]phenyl]sulfanylphenyl]-1-benzofuran-2-yl]-phenylmethanone
PubChem CID166894147
Molecular FormulaC31H25NO4S
Molecular Weight507.61 g/mol
Exact Mass507.15
IUPAC Name[3-[4-[4-[(E)-N-(1-hydroxyethoxy)-C-methylcarbonimidoyl]phenyl]sulfanylphenyl]-1-benzofuran-2-yl]-phenylmethanone
SMILESC/C(=N\OC(C)O)c1ccc(Sc2ccc(-c3c(C(=O)c4ccccc4)oc4ccccc34)cc2)cc1
InChIInChI=1S/C31H25NO4S/c1-20(32-36-21(2)33)22-12-16-25(17-13-22)37-26-18-14-23(15-19-26)29-27-10-6-7-11-28(27)35-31(29)30(34)24-8-4-3-5-9-24/h3-19,21,33H,1-2H3/b32-20+
InChIKeyNZEGMZVJPUAHRF-UZWMFBFFSA-N
XLogP7.56
TPSA72.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.61
LogP ≤ 57.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[4-[4-[(E)-N-(1-hydroxyethoxy)-C-methylcarbonimidoyl]phenyl]sulfanylphenyl]-1-benzofuran-2-yl]-phenylmethanone?
The IUPAC name of [3-[4-[4-[(E)-N-(1-hydroxyethoxy)-C-methylcarbonimidoyl]phenyl]sulfanylphenyl]-1-benzofuran-2-yl]-phenylmethanone (CID 166894147) is [3-[4-[4-[(E)-N-(1-hydroxyethoxy)-C-methylcarbonimidoyl]phenyl]sulfanylphenyl]-1-benzofuran-2-yl]-phenylmethanone.
What is the SMILES notation for [3-[4-[4-[(E)-N-(1-hydroxyethoxy)-C-methylcarbonimidoyl]phenyl]sulfanylphenyl]-1-benzofuran-2-yl]-phenylmethanone?
The canonical SMILES for [3-[4-[4-[(E)-N-(1-hydroxyethoxy)-C-methylcarbonimidoyl]phenyl]sulfanylphenyl]-1-benzofuran-2-yl]-phenylmethanone is C/C(=N\OC(C)O)c1ccc(Sc2ccc(-c3c(C(=O)c4ccccc4)oc4ccccc34)cc2)cc1.
What is the InChIKey of [3-[4-[4-[(E)-N-(1-hydroxyethoxy)-C-methylcarbonimidoyl]phenyl]sulfanylphenyl]-1-benzofuran-2-yl]-phenylmethanone?
The InChIKey is NZEGMZVJPUAHRF-UZWMFBFFSA-N. The full InChI is InChI=1S/C31H25NO4S/c1-20(32-36-21(2)33)22-12-16-25(17-13-22)37-26-18-14-23(15-19-26)29-27-10-6-7-11-28(27)35-31(29)30(34)24-8-4-3-5-9-24/h3-19,21,33H,1-2H3/b32-20+.
What are the key properties of [3-[4-[4-[(E)-N-(1-hydroxyethoxy)-C-methylcarbonimidoyl]phenyl]sulfanylphenyl]-1-benzofuran-2-yl]-phenylmethanone?
[3-[4-[4-[(E)-N-(1-hydroxyethoxy)-C-methylcarbonimidoyl]phenyl]sulfanylphenyl]-1-benzofuran-2-yl]-phenylmethanone has a molecular weight of 507.61 g/mol, XLogP of 7.56, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[4-[(E)-N-(1-hydroxyethoxy)-C-methylcarbonimidoyl]phenyl]sulfanylphenyl]-1-benzofuran-2-yl]-phenylmethanone is sourced from PubChem (CID 166894147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).