diethyl 1-methyl-4-(3-methyl-2-phenylsulfanylimidazol-4-yl)-2-phenylsulfanylbenzimidazole-5,6-dicarboxylate

C30H28N4O4S2 — CID 101101403

IUPACdiethyl 1-methyl-4-(3-methyl-2-phenylsulfanylimidazol-4-yl)-2-phenylsulfanylbenzimidazole-5,6-dicarboxylate
SMILESCCOC(=O)c1cc2c(nc(Sc3ccccc3)n2C)c(-c2cnc(Sc3ccccc3)n2C)c1C(=O)OCC
InChIInChI=1S/C30H28N4O4S2/c1-5-37-27(35)21-17-22-26(32-30(33(22)3)40-20-15-11-8-12-16-20)25(24(21)28(36)38-6-2)23-18-31-29(34(23)4)39-19-13-9-7-10-14-19/h7-18H,5-6H2,1-4H3
InChIKeyOROBARHITCJVPX-UHFFFAOYSA-N
MW572.71 g/mol
LogP6.63
Rot. Bonds9

About diethyl 1-methyl-4-(3-methyl-2-phenylsulfanylimidazol-4-yl)-2-phenylsulfanylbenzimidazole-5,6-dicarboxylate

diethyl 1-methyl-4-(3-methyl-2-phenylsulfanylimidazol-4-yl)-2-phenylsulfanylbenzimidazole-5,6-dicarboxylate (PubChem CID 101101403) has the molecular formula C30H28N4O4S2 and a molecular weight of 572.71 g/mol. Its IUPAC name is diethyl 1-methyl-4-(3-methyl-2-phenylsulfanylimidazol-4-yl)-2-phenylsulfanylbenzimidazole-5,6-dicarboxylate.

Molecular Properties

Compound Namediethyl 1-methyl-4-(3-methyl-2-phenylsulfanylimidazol-4-yl)-2-phenylsulfanylbenzimidazole-5,6-dicarboxylate
PubChem CID101101403
Molecular FormulaC30H28N4O4S2
Molecular Weight572.71 g/mol
Exact Mass572.16
IUPAC Namediethyl 1-methyl-4-(3-methyl-2-phenylsulfanylimidazol-4-yl)-2-phenylsulfanylbenzimidazole-5,6-dicarboxylate
SMILESCCOC(=O)c1cc2c(nc(Sc3ccccc3)n2C)c(-c2cnc(Sc3ccccc3)n2C)c1C(=O)OCC
InChIInChI=1S/C30H28N4O4S2/c1-5-37-27(35)21-17-22-26(32-30(33(22)3)40-20-15-11-8-12-16-20)25(24(21)28(36)38-6-2)23-18-31-29(34(23)4)39-19-13-9-7-10-14-19/h7-18H,5-6H2,1-4H3
InChIKeyOROBARHITCJVPX-UHFFFAOYSA-N
XLogP6.63
TPSA88.24 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.71
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

ethyl 3-(2-chloro-1-methylbenzimidazol-4-yl)benzoate;ethyl 3-[1-methyl-2-[3-(trifluoromethyl)phenyl]sulfanylbenzimidazol-4-yl]benzoate
CID 67186769
ethyl 1-methyl-4-oxo-2,6-diphenylpyridine-3-carboxylate
CID 14075368
ethyl 4-phenylsulfanylbenzoate
CID 15573904
diethyl 1-hydroxy-2-phenylpyrrolo[3,2-b]pyridine-5,6-dicarboxylate
CID 19977730
ethyl 6,8-dimethyl-3-phenylquinoline-5-carboxylate
CID 125495045
diethyl 2,3-dimethyl-5-triethylsilylbenzene-1,4-dicarboxylate
CID 138983020
ethyl 2-phenylsulfanylbenzoate;methane;2-phenylsulfanylbenzoic acid
CID 158492755
diethyl 1,5-dimethyl-3-phenylpyrrole-2,4-dicarboxylate
CID 66570713
ethyl 2-hydroxy-4-methyl-3,5-bis(phenylsulfanyl)benzoate
CID 102405086
ethyl 5-methylpyrazino[2,3-b]indole-3-carboxylate
CID 177421986
ethyl 2-hydroxy-4-methyl-3-phenylsulfanylbenzoate
CID 102405084
ethyl (E)-3-[3-[3-(phenylmethoxymethyl)-2-phenylsulfanylimidazol-4-yl]-1H-indol-2-yl]prop-2-enoate
CID 11375647

Frequently Asked Questions

What is the IUPAC name of diethyl 1-methyl-4-(3-methyl-2-phenylsulfanylimidazol-4-yl)-2-phenylsulfanylbenzimidazole-5,6-dicarboxylate?
The IUPAC name of diethyl 1-methyl-4-(3-methyl-2-phenylsulfanylimidazol-4-yl)-2-phenylsulfanylbenzimidazole-5,6-dicarboxylate (CID 101101403) is diethyl 1-methyl-4-(3-methyl-2-phenylsulfanylimidazol-4-yl)-2-phenylsulfanylbenzimidazole-5,6-dicarboxylate.
What is the SMILES notation for diethyl 1-methyl-4-(3-methyl-2-phenylsulfanylimidazol-4-yl)-2-phenylsulfanylbenzimidazole-5,6-dicarboxylate?
The canonical SMILES for diethyl 1-methyl-4-(3-methyl-2-phenylsulfanylimidazol-4-yl)-2-phenylsulfanylbenzimidazole-5,6-dicarboxylate is CCOC(=O)c1cc2c(nc(Sc3ccccc3)n2C)c(-c2cnc(Sc3ccccc3)n2C)c1C(=O)OCC.
What is the InChIKey of diethyl 1-methyl-4-(3-methyl-2-phenylsulfanylimidazol-4-yl)-2-phenylsulfanylbenzimidazole-5,6-dicarboxylate?
The InChIKey is OROBARHITCJVPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N4O4S2/c1-5-37-27(35)21-17-22-26(32-30(33(22)3)40-20-15-11-8-12-16-20)25(24(21)28(36)38-6-2)23-18-31-29(34(23)4)39-19-13-9-7-10-14-19/h7-18H,5-6H2,1-4H3.
What are the key properties of diethyl 1-methyl-4-(3-methyl-2-phenylsulfanylimidazol-4-yl)-2-phenylsulfanylbenzimidazole-5,6-dicarboxylate?
diethyl 1-methyl-4-(3-methyl-2-phenylsulfanylimidazol-4-yl)-2-phenylsulfanylbenzimidazole-5,6-dicarboxylate has a molecular weight of 572.71 g/mol, XLogP of 6.63, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 1-methyl-4-(3-methyl-2-phenylsulfanylimidazol-4-yl)-2-phenylsulfanylbenzimidazole-5,6-dicarboxylate is sourced from PubChem (CID 101101403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).