[6-methoxy-2-[[6-methoxy-2-methyl-3-(morpholine-4-carbonyl)-1-benzofuran-5-yl]oxymethyl]-3-(morpholine-4-carbonyl)-1-benzofuran-5-yl] hydrogen sulfite

C30H32N2O12S — CID 167093444

IUPAC[6-methoxy-2-[[6-methoxy-2-methyl-3-(morpholine-4-carbonyl)-1-benzofuran-5-yl]oxymethyl]-3-(morpholine-4-carbonyl)-1-benzofuran-5-yl] hydrogen sulfite
SMILESCOc1cc2oc(C)c(C(=O)N3CCOCC3)c2cc1OCc1oc2cc(OC)c(OS(=O)O)cc2c1C(=O)N1CCOCC1
InChIInChI=1S/C30H32N2O12S/c1-17-27(29(33)31-4-8-39-9-5-31)18-12-24(22(37-2)14-20(18)42-17)41-16-26-28(30(34)32-6-10-40-11-7-32)19-13-25(44-45(35)36)23(38-3)15-21(19)43-26/h12-15H,4-11,16H2,1-3H3,(H,35,36)
InChIKeyQXJLWENMUOVPPI-UHFFFAOYSA-N
MW644.66 g/mol
LogP3.54
Rot. Bonds9

About [6-methoxy-2-[[6-methoxy-2-methyl-3-(morpholine-4-carbonyl)-1-benzofuran-5-yl]oxymethyl]-3-(morpholine-4-carbonyl)-1-benzofuran-5-yl] hydrogen sulfite

[6-methoxy-2-[[6-methoxy-2-methyl-3-(morpholine-4-carbonyl)-1-benzofuran-5-yl]oxymethyl]-3-(morpholine-4-carbonyl)-1-benzofuran-5-yl] hydrogen sulfite (PubChem CID 167093444) has the molecular formula C30H32N2O12S and a molecular weight of 644.66 g/mol. Its IUPAC name is [6-methoxy-2-[[6-methoxy-2-methyl-3-(morpholine-4-carbonyl)-1-benzofuran-5-yl]oxymethyl]-3-(morpholine-4-carbonyl)-1-benzofuran-5-yl] hydrogen sulfite.

Molecular Properties

Compound Name[6-methoxy-2-[[6-methoxy-2-methyl-3-(morpholine-4-carbonyl)-1-benzofuran-5-yl]oxymethyl]-3-(morpholine-4-carbonyl)-1-benzofuran-5-yl] hydrogen sulfite
PubChem CID167093444
Molecular FormulaC30H32N2O12S
Molecular Weight644.66 g/mol
Exact Mass644.17
IUPAC Name[6-methoxy-2-[[6-methoxy-2-methyl-3-(morpholine-4-carbonyl)-1-benzofuran-5-yl]oxymethyl]-3-(morpholine-4-carbonyl)-1-benzofuran-5-yl] hydrogen sulfite
SMILESCOc1cc2oc(C)c(C(=O)N3CCOCC3)c2cc1OCc1oc2cc(OC)c(OS(=O)O)cc2c1C(=O)N1CCOCC1
InChIInChI=1S/C30H32N2O12S/c1-17-27(29(33)31-4-8-39-9-5-31)18-12-24(22(37-2)14-20(18)42-17)41-16-26-28(30(34)32-6-10-40-11-7-32)19-13-25(44-45(35)36)23(38-3)15-21(19)43-26/h12-15H,4-11,16H2,1-3H3,(H,35,36)
InChIKeyQXJLWENMUOVPPI-UHFFFAOYSA-N
XLogP3.54
TPSA159.58 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.66
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [6-methoxy-2-[[6-methoxy-2-methyl-3-(morpholine-4-carbonyl)-1-benzofuran-5-yl]oxymethyl]-3-(morpholine-4-carbonyl)-1-benzofuran-5-yl] hydrogen sulfite with MolForge

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Related Compounds

(5,6-dimethoxy-3-methyl-1-benzothiophen-2-yl)-morpholin-4-ylmethanone
CID 67094298
(3,4-dimethoxyphenyl)-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)methanone
CID 4600615
(2-methoxy-6-methylphenyl)-morpholin-4-ylmethanone
CID 131909764
5-hydroxy-6-methoxy-2-methyl-1-benzofuran-3-carboxylic acid
CID 45269018
[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-morpholin-4-ylmethanone
CID 43001761
[2-(1,1-dimethoxyethyl)benzo[f][1]benzofuran-3-yl]-morpholin-4-ylmethanone
CID 129245002
(2-fluoro-6-methoxyphenyl)-morpholin-4-ylmethanone
CID 65432492
2-(4,5-dimethoxy-2-methylphenyl)-1-morpholin-4-ylethanone
CID 110770037
[4-methoxy-3-(2-thiophen-2-ylethylamino)phenyl]-morpholin-4-ylmethanone
CID 75448638
(2S)-2-[4-(5-methoxy-2-methyl-1-benzofuran-3-carbonyl)piperazin-1-yl]propanamide
CID 95346522
(2R)-4-(5-methoxy-2-methyl-1-benzofuran-3-carbonyl)morpholine-2-carboxylic acid
CID 125151943
N-[2,3-dimethoxy-5-(morpholine-4-carbonyl)phenyl]-2-methylsulfanylacetamide
CID 175642350

Frequently Asked Questions

What is the IUPAC name of [6-methoxy-2-[[6-methoxy-2-methyl-3-(morpholine-4-carbonyl)-1-benzofuran-5-yl]oxymethyl]-3-(morpholine-4-carbonyl)-1-benzofuran-5-yl] hydrogen sulfite?
The IUPAC name of [6-methoxy-2-[[6-methoxy-2-methyl-3-(morpholine-4-carbonyl)-1-benzofuran-5-yl]oxymethyl]-3-(morpholine-4-carbonyl)-1-benzofuran-5-yl] hydrogen sulfite (CID 167093444) is [6-methoxy-2-[[6-methoxy-2-methyl-3-(morpholine-4-carbonyl)-1-benzofuran-5-yl]oxymethyl]-3-(morpholine-4-carbonyl)-1-benzofuran-5-yl] hydrogen sulfite.
What is the SMILES notation for [6-methoxy-2-[[6-methoxy-2-methyl-3-(morpholine-4-carbonyl)-1-benzofuran-5-yl]oxymethyl]-3-(morpholine-4-carbonyl)-1-benzofuran-5-yl] hydrogen sulfite?
The canonical SMILES for [6-methoxy-2-[[6-methoxy-2-methyl-3-(morpholine-4-carbonyl)-1-benzofuran-5-yl]oxymethyl]-3-(morpholine-4-carbonyl)-1-benzofuran-5-yl] hydrogen sulfite is COc1cc2oc(C)c(C(=O)N3CCOCC3)c2cc1OCc1oc2cc(OC)c(OS(=O)O)cc2c1C(=O)N1CCOCC1.
What is the InChIKey of [6-methoxy-2-[[6-methoxy-2-methyl-3-(morpholine-4-carbonyl)-1-benzofuran-5-yl]oxymethyl]-3-(morpholine-4-carbonyl)-1-benzofuran-5-yl] hydrogen sulfite?
The InChIKey is QXJLWENMUOVPPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O12S/c1-17-27(29(33)31-4-8-39-9-5-31)18-12-24(22(37-2)14-20(18)42-17)41-16-26-28(30(34)32-6-10-40-11-7-32)19-13-25(44-45(35)36)23(38-3)15-21(19)43-26/h12-15H,4-11,16H2,1-3H3,(H,35,36).
What are the key properties of [6-methoxy-2-[[6-methoxy-2-methyl-3-(morpholine-4-carbonyl)-1-benzofuran-5-yl]oxymethyl]-3-(morpholine-4-carbonyl)-1-benzofuran-5-yl] hydrogen sulfite?
[6-methoxy-2-[[6-methoxy-2-methyl-3-(morpholine-4-carbonyl)-1-benzofuran-5-yl]oxymethyl]-3-(morpholine-4-carbonyl)-1-benzofuran-5-yl] hydrogen sulfite has a molecular weight of 644.66 g/mol, XLogP of 3.54, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [6-methoxy-2-[[6-methoxy-2-methyl-3-(morpholine-4-carbonyl)-1-benzofuran-5-yl]oxymethyl]-3-(morpholine-4-carbonyl)-1-benzofuran-5-yl] hydrogen sulfite is sourced from PubChem (CID 167093444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).