methyl 5-[[[4-(1H-benzimidazol-2-ylsulfanylmethyl)benzoyl]amino]methyl]-2-methylfuran-3-carboxylate

C23H21N3O4S — CID 55618826

IUPACmethyl 5-[[[4-(1H-benzimidazol-2-ylsulfanylmethyl)benzoyl]amino]methyl]-2-methylfuran-3-carboxylate
SMILESCOC(=O)c1cc(CNC(=O)c2ccc(CSc3nc4ccccc4[nH]3)cc2)oc1C
InChIInChI=1S/C23H21N3O4S/c1-14-18(22(28)29-2)11-17(30-14)12-24-21(27)16-9-7-15(8-10-16)13-31-23-25-19-5-3-4-6-20(19)26-23/h3-11H,12-13H2,1-2H3,(H,24,27)(H,25,26)
InChIKeyJAGDJVPEOINUTN-UHFFFAOYSA-N
MW435.51 g/mol
LogP4.47
Rot. Bonds7

About methyl 5-[[[4-(1H-benzimidazol-2-ylsulfanylmethyl)benzoyl]amino]methyl]-2-methylfuran-3-carboxylate

methyl 5-[[[4-(1H-benzimidazol-2-ylsulfanylmethyl)benzoyl]amino]methyl]-2-methylfuran-3-carboxylate (PubChem CID 55618826) has the molecular formula C23H21N3O4S and a molecular weight of 435.51 g/mol. Its IUPAC name is methyl 5-[[[4-(1H-benzimidazol-2-ylsulfanylmethyl)benzoyl]amino]methyl]-2-methylfuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[[4-(1H-benzimidazol-2-ylsulfanylmethyl)benzoyl]amino]methyl]-2-methylfuran-3-carboxylate
PubChem CID55618826
Molecular FormulaC23H21N3O4S
Molecular Weight435.51 g/mol
Exact Mass435.13
IUPAC Namemethyl 5-[[[4-(1H-benzimidazol-2-ylsulfanylmethyl)benzoyl]amino]methyl]-2-methylfuran-3-carboxylate
SMILESCOC(=O)c1cc(CNC(=O)c2ccc(CSc3nc4ccccc4[nH]3)cc2)oc1C
InChIInChI=1S/C23H21N3O4S/c1-14-18(22(28)29-2)11-17(30-14)12-24-21(27)16-9-7-15(8-10-16)13-31-23-25-19-5-3-4-6-20(19)26-23/h3-11H,12-13H2,1-2H3,(H,24,27)(H,25,26)
InChIKeyJAGDJVPEOINUTN-UHFFFAOYSA-N
XLogP4.47
TPSA97.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.51
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 5-[[[4-(1H-benzimidazol-2-ylsulfanylmethyl)benzoyl]amino]methyl]-2-methylfuran-3-carboxylate with MolForge

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Related Compounds

4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-(4-methoxybutyl)benzamide
CID 55724972
N'-[4-(1H-benzimidazol-2-ylsulfanylmethyl)benzoyl]-5-methylfuran-2-carbohydrazide
CID 29410900
4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-(2-phenoxyethyl)benzamide
CID 27758091
methyl 5-[[[4-(aminomethyl)benzoyl]amino]methyl]-2-methylfuran-3-carboxylate;hydrochloride
CID 119293494
4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-[2-(tert-butylamino)-2-oxoethyl]benzamide
CID 24542842
4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-[2-(diethylamino)ethyl]benzamide
CID 30550229
methyl 2-methyl-5-[[[4-(phenylcarbamoylamino)benzoyl]amino]methyl]furan-3-carboxylate
CID 55619007
4-(1H-benzimidazol-2-ylsulfanylmethyl)-N'-phenylbenzohydrazide
CID 78774579
N'-[4-(1H-benzimidazol-2-ylsulfanylmethyl)benzoyl]-1,3-benzodioxole-5-carbohydrazide
CID 2088527
4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-[1-(3,4-dimethylphenyl)ethylideneamino]benzamide
CID 3459224
4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]benzamide
CID 135558333
4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-[3-(4-methylpiperazin-1-yl)propyl]benzamide
CID 78813369

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[[4-(1H-benzimidazol-2-ylsulfanylmethyl)benzoyl]amino]methyl]-2-methylfuran-3-carboxylate?
The IUPAC name of methyl 5-[[[4-(1H-benzimidazol-2-ylsulfanylmethyl)benzoyl]amino]methyl]-2-methylfuran-3-carboxylate (CID 55618826) is methyl 5-[[[4-(1H-benzimidazol-2-ylsulfanylmethyl)benzoyl]amino]methyl]-2-methylfuran-3-carboxylate.
What is the SMILES notation for methyl 5-[[[4-(1H-benzimidazol-2-ylsulfanylmethyl)benzoyl]amino]methyl]-2-methylfuran-3-carboxylate?
The canonical SMILES for methyl 5-[[[4-(1H-benzimidazol-2-ylsulfanylmethyl)benzoyl]amino]methyl]-2-methylfuran-3-carboxylate is COC(=O)c1cc(CNC(=O)c2ccc(CSc3nc4ccccc4[nH]3)cc2)oc1C.
What is the InChIKey of methyl 5-[[[4-(1H-benzimidazol-2-ylsulfanylmethyl)benzoyl]amino]methyl]-2-methylfuran-3-carboxylate?
The InChIKey is JAGDJVPEOINUTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O4S/c1-14-18(22(28)29-2)11-17(30-14)12-24-21(27)16-9-7-15(8-10-16)13-31-23-25-19-5-3-4-6-20(19)26-23/h3-11H,12-13H2,1-2H3,(H,24,27)(H,25,26).
What are the key properties of methyl 5-[[[4-(1H-benzimidazol-2-ylsulfanylmethyl)benzoyl]amino]methyl]-2-methylfuran-3-carboxylate?
methyl 5-[[[4-(1H-benzimidazol-2-ylsulfanylmethyl)benzoyl]amino]methyl]-2-methylfuran-3-carboxylate has a molecular weight of 435.51 g/mol, XLogP of 4.47, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[[4-(1H-benzimidazol-2-ylsulfanylmethyl)benzoyl]amino]methyl]-2-methylfuran-3-carboxylate is sourced from PubChem (CID 55618826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).