5-[3-(3-carboxypropoxy)phenoxy]-1,3-dimethyl-6-[(1-methylimidazol-4-yl)-sulfinatoamino]-2-oxobenzimidazole

C23H24N5O7S- — CID 118902375

IUPAC5-[3-(3-carboxypropoxy)phenoxy]-1,3-dimethyl-6-[(1-methylimidazol-4-yl)-sulfinatoamino]-2-oxobenzimidazole
SMILESCn1cnc(N(c2cc3c(cc2Oc2cccc(OCCCC(=O)O)c2)n(C)c(=O)n3C)S(=O)[O-])c1
InChIInChI=1S/C23H25N5O7S/c1-25-13-21(24-14-25)28(36(32)33)19-11-17-18(27(3)23(31)26(17)2)12-20(19)35-16-7-4-6-15(10-16)34-9-5-8-22(29)30/h4,6-7,10-14H,5,8-9H2,1-3H3,(H,29,30)(H,32,33)/p-1
InChIKeyVFUSPSSMXSXQEY-UHFFFAOYSA-M
MW514.54 g/mol
LogP2.58
Rot. Bonds10

About 5-[3-(3-carboxypropoxy)phenoxy]-1,3-dimethyl-6-[(1-methylimidazol-4-yl)-sulfinatoamino]-2-oxobenzimidazole

5-[3-(3-carboxypropoxy)phenoxy]-1,3-dimethyl-6-[(1-methylimidazol-4-yl)-sulfinatoamino]-2-oxobenzimidazole (PubChem CID 118902375) has the molecular formula C23H24N5O7S- and a molecular weight of 514.54 g/mol. Its IUPAC name is 5-[3-(3-carboxypropoxy)phenoxy]-1,3-dimethyl-6-[(1-methylimidazol-4-yl)-sulfinatoamino]-2-oxobenzimidazole.

Molecular Properties

Compound Name5-[3-(3-carboxypropoxy)phenoxy]-1,3-dimethyl-6-[(1-methylimidazol-4-yl)-sulfinatoamino]-2-oxobenzimidazole
PubChem CID118902375
Molecular FormulaC23H24N5O7S-
Molecular Weight514.54 g/mol
Exact Mass514.14
IUPAC Name5-[3-(3-carboxypropoxy)phenoxy]-1,3-dimethyl-6-[(1-methylimidazol-4-yl)-sulfinatoamino]-2-oxobenzimidazole
SMILESCn1cnc(N(c2cc3c(cc2Oc2cccc(OCCCC(=O)O)c2)n(C)c(=O)n3C)S(=O)[O-])c1
InChIInChI=1S/C23H25N5O7S/c1-25-13-21(24-14-25)28(36(32)33)19-11-17-18(27(3)23(31)26(17)2)12-20(19)35-16-7-4-6-15(10-16)34-9-5-8-22(29)30/h4,6-7,10-14H,5,8-9H2,1-3H3,(H,29,30)(H,32,33)/p-1
InChIKeyVFUSPSSMXSXQEY-UHFFFAOYSA-M
XLogP2.58
TPSA143.88 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.54
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[3-[1,3-dimethyl-2-oxo-6-[(2,2,2-trifluoroacetyl)amino]benzimidazol-5-yl]oxyphenoxy]butanoate
CID 118896617
N-[1,3-dimethyl-2-oxo-6-(3-propoxyphenoxy)benzimidazol-5-yl]-N,1-bis(prop-2-enyl)imidazole-4-sulfonamide
CID 118896578
5-amino-1,3-dimethyl-6-[3-(3-methylbutoxy)phenoxy]benzimidazol-2-one
CID 118896569
N-[6-[3-(6-aminohexoxy)-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]-1-methylimidazole-4-sulfinamide
CID 145025893
6-[3-[1,3-dimethyl-6-[(1-methylimidazol-4-yl)sulfonylamino]-2-oxobenzimidazol-5-yl]oxy-5-propoxyphenoxy]hexylcarbamic acid
CID 118896551
4-[3-(2-methylpyrazol-3-yl)phenoxy]butanoic acid
CID 146135655
tert-butyl N-[4-[3-[1,3-dimethyl-6-[(3-methylimidazol-4-yl)sulfonylamino]-2-oxobenzimidazol-5-yl]oxyphenoxy]butyl]carbamate
CID 140704387
5-amino-6-(3-hydroxyphenoxy)-1,3-dimethylbenzimidazol-2-one
CID 118896620
3-[3-(1,2,4-triazol-4-yl)phenoxy]propanoic acid
CID 82513156
N-[1,3-dimethyl-2-oxo-6-(3-phenylmethoxyphenoxy)benzimidazol-5-yl]-3,4-dimethylbenzenesulfonamide
CID 118909781
4-[amino(sulfinato)amino]-1-methylimidazole
CID 174587816
4-(3,5-dimethoxyphenoxy)butanoic acid
CID 43351586

Frequently Asked Questions

What is the IUPAC name of 5-[3-(3-carboxypropoxy)phenoxy]-1,3-dimethyl-6-[(1-methylimidazol-4-yl)-sulfinatoamino]-2-oxobenzimidazole?
The IUPAC name of 5-[3-(3-carboxypropoxy)phenoxy]-1,3-dimethyl-6-[(1-methylimidazol-4-yl)-sulfinatoamino]-2-oxobenzimidazole (CID 118902375) is 5-[3-(3-carboxypropoxy)phenoxy]-1,3-dimethyl-6-[(1-methylimidazol-4-yl)-sulfinatoamino]-2-oxobenzimidazole.
What is the SMILES notation for 5-[3-(3-carboxypropoxy)phenoxy]-1,3-dimethyl-6-[(1-methylimidazol-4-yl)-sulfinatoamino]-2-oxobenzimidazole?
The canonical SMILES for 5-[3-(3-carboxypropoxy)phenoxy]-1,3-dimethyl-6-[(1-methylimidazol-4-yl)-sulfinatoamino]-2-oxobenzimidazole is Cn1cnc(N(c2cc3c(cc2Oc2cccc(OCCCC(=O)O)c2)n(C)c(=O)n3C)S(=O)[O-])c1.
What is the InChIKey of 5-[3-(3-carboxypropoxy)phenoxy]-1,3-dimethyl-6-[(1-methylimidazol-4-yl)-sulfinatoamino]-2-oxobenzimidazole?
The InChIKey is VFUSPSSMXSXQEY-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H25N5O7S/c1-25-13-21(24-14-25)28(36(32)33)19-11-17-18(27(3)23(31)26(17)2)12-20(19)35-16-7-4-6-15(10-16)34-9-5-8-22(29)30/h4,6-7,10-14H,5,8-9H2,1-3H3,(H,29,30)(H,32,33)/p-1.
What are the key properties of 5-[3-(3-carboxypropoxy)phenoxy]-1,3-dimethyl-6-[(1-methylimidazol-4-yl)-sulfinatoamino]-2-oxobenzimidazole?
5-[3-(3-carboxypropoxy)phenoxy]-1,3-dimethyl-6-[(1-methylimidazol-4-yl)-sulfinatoamino]-2-oxobenzimidazole has a molecular weight of 514.54 g/mol, XLogP of 2.58, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(3-carboxypropoxy)phenoxy]-1,3-dimethyl-6-[(1-methylimidazol-4-yl)-sulfinatoamino]-2-oxobenzimidazole is sourced from PubChem (CID 118902375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).