[[7-(1-benzofuran-7-yl)-5-[[2-(carboxymethyl)phenoxy]methyl]-1-benzofuran-3-yl]methylamino]-tert-butyl-oxidosulfanium

C30H29NO6S — CID 175479984

IUPAC[[7-(1-benzofuran-7-yl)-5-[[2-(carboxymethyl)phenoxy]methyl]-1-benzofuran-3-yl]methylamino]-tert-butyl-oxidosulfanium
SMILESCC(C)(C)[S+]([O-])NCc1coc2c(-c3cccc4ccoc34)cc(COc3ccccc3CC(=O)O)cc12
InChIInChI=1S/C30H29NO6S/c1-30(2,3)38(34)31-16-22-18-37-29-24(22)13-19(17-36-26-10-5-4-7-21(26)15-27(32)33)14-25(29)23-9-6-8-20-11-12-35-28(20)23/h4-14,18,31H,15-17H2,1-3H3,(H,32,33)
InChIKeyIENLICVVCHPJCX-UHFFFAOYSA-N
MW531.63 g/mol
LogP6.60
Rot. Bonds9

About [[7-(1-benzofuran-7-yl)-5-[[2-(carboxymethyl)phenoxy]methyl]-1-benzofuran-3-yl]methylamino]-tert-butyl-oxidosulfanium

[[7-(1-benzofuran-7-yl)-5-[[2-(carboxymethyl)phenoxy]methyl]-1-benzofuran-3-yl]methylamino]-tert-butyl-oxidosulfanium (PubChem CID 175479984) has the molecular formula C30H29NO6S and a molecular weight of 531.63 g/mol. Its IUPAC name is [[7-(1-benzofuran-7-yl)-5-[[2-(carboxymethyl)phenoxy]methyl]-1-benzofuran-3-yl]methylamino]-tert-butyl-oxidosulfanium.

Molecular Properties

Compound Name[[7-(1-benzofuran-7-yl)-5-[[2-(carboxymethyl)phenoxy]methyl]-1-benzofuran-3-yl]methylamino]-tert-butyl-oxidosulfanium
PubChem CID175479984
Molecular FormulaC30H29NO6S
Molecular Weight531.63 g/mol
Exact Mass531.17
IUPAC Name[[7-(1-benzofuran-7-yl)-5-[[2-(carboxymethyl)phenoxy]methyl]-1-benzofuran-3-yl]methylamino]-tert-butyl-oxidosulfanium
SMILESCC(C)(C)[S+]([O-])NCc1coc2c(-c3cccc4ccoc34)cc(COc3ccccc3CC(=O)O)cc12
InChIInChI=1S/C30H29NO6S/c1-30(2,3)38(34)31-16-22-18-37-29-24(22)13-19(17-36-26-10-5-4-7-21(26)15-27(32)33)14-25(29)23-9-6-8-20-11-12-35-28(20)23/h4-14,18,31H,15-17H2,1-3H3,(H,32,33)
InChIKeyIENLICVVCHPJCX-UHFFFAOYSA-N
XLogP6.60
TPSA107.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.63
LogP ≤ 56.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [[7-(1-benzofuran-7-yl)-5-[[2-(carboxymethyl)phenoxy]methyl]-1-benzofuran-3-yl]methylamino]-tert-butyl-oxidosulfanium with MolForge

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Launch Full Analysis

Related Compounds

lithium;2-[2-[[7-[3-(aminomethyl)-1-benzofuran-7-yl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid;ethyl 2-[2-[[7-[3-(aminomethyl)-1-benzofuran-7-yl]-1-benzofuran-5-yl]methoxy]phenyl]acetate;hydroxide
CID 159887744
ethyl 2-[2-[[7-(2-ethylphenyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 157458873
2-[2-[[7-[3-[(2S)-2-amino-2-fluoroethyl]-2-fluorophenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
CID 139560751
2-[2-[[7-[3-(1-amino-2-hydroxyethyl)-2-fluorophenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
CID 139560250
ethyl 2-[2-[[7-[2-fluoro-3-(2-fluoroethyl)phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 170039597
2-[2-[[7-(2-amino-3-carbamimidoylphenyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
CID 153350753
2-[2-[[7-[3-(aminomethyl)-2,4-difluorophenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
CID 139561208
2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]-4-fluorophenyl]acetic acid
CID 139559971
2-[2-[[7-(1-aminoisoquinolin-7-yl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
CID 139560902
2-[2-[[7-[2-(1-amino-2,2,2-trifluoroethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
CID 139559780
2-[4-acetyl-2-[[7-[3-(aminomethyl)-2-fluorophenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
CID 139560826
2-[2-[[7-[3-(aminomethyl)phenyl]-4-fluoro-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
CID 139560903

Frequently Asked Questions

What is the IUPAC name of [[7-(1-benzofuran-7-yl)-5-[[2-(carboxymethyl)phenoxy]methyl]-1-benzofuran-3-yl]methylamino]-tert-butyl-oxidosulfanium?
The IUPAC name of [[7-(1-benzofuran-7-yl)-5-[[2-(carboxymethyl)phenoxy]methyl]-1-benzofuran-3-yl]methylamino]-tert-butyl-oxidosulfanium (CID 175479984) is [[7-(1-benzofuran-7-yl)-5-[[2-(carboxymethyl)phenoxy]methyl]-1-benzofuran-3-yl]methylamino]-tert-butyl-oxidosulfanium.
What is the SMILES notation for [[7-(1-benzofuran-7-yl)-5-[[2-(carboxymethyl)phenoxy]methyl]-1-benzofuran-3-yl]methylamino]-tert-butyl-oxidosulfanium?
The canonical SMILES for [[7-(1-benzofuran-7-yl)-5-[[2-(carboxymethyl)phenoxy]methyl]-1-benzofuran-3-yl]methylamino]-tert-butyl-oxidosulfanium is CC(C)(C)[S+]([O-])NCc1coc2c(-c3cccc4ccoc34)cc(COc3ccccc3CC(=O)O)cc12.
What is the InChIKey of [[7-(1-benzofuran-7-yl)-5-[[2-(carboxymethyl)phenoxy]methyl]-1-benzofuran-3-yl]methylamino]-tert-butyl-oxidosulfanium?
The InChIKey is IENLICVVCHPJCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29NO6S/c1-30(2,3)38(34)31-16-22-18-37-29-24(22)13-19(17-36-26-10-5-4-7-21(26)15-27(32)33)14-25(29)23-9-6-8-20-11-12-35-28(20)23/h4-14,18,31H,15-17H2,1-3H3,(H,32,33).
What are the key properties of [[7-(1-benzofuran-7-yl)-5-[[2-(carboxymethyl)phenoxy]methyl]-1-benzofuran-3-yl]methylamino]-tert-butyl-oxidosulfanium?
[[7-(1-benzofuran-7-yl)-5-[[2-(carboxymethyl)phenoxy]methyl]-1-benzofuran-3-yl]methylamino]-tert-butyl-oxidosulfanium has a molecular weight of 531.63 g/mol, XLogP of 6.60, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[7-(1-benzofuran-7-yl)-5-[[2-(carboxymethyl)phenoxy]methyl]-1-benzofuran-3-yl]methylamino]-tert-butyl-oxidosulfanium is sourced from PubChem (CID 175479984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).