methyl 2-[(5,6-dimethoxy-1H-benzimidazol-2-yl)sulfanylmethyl]benzimidazole-1-carboxylate

C19H18N4O4S — CID 38112338

IUPACmethyl 2-[(5,6-dimethoxy-1H-benzimidazol-2-yl)sulfanylmethyl]benzimidazole-1-carboxylate
SMILESCOC(=O)n1c(CSc2nc3cc(OC)c(OC)cc3[nH]2)nc2ccccc21
InChIInChI=1S/C19H18N4O4S/c1-25-15-8-12-13(9-16(15)26-2)22-18(21-12)28-10-17-20-11-6-4-5-7-14(11)23(17)19(24)27-3/h4-9H,10H2,1-3H3,(H,21,22)
InChIKeyVEEXJGPGQALODJ-UHFFFAOYSA-N
MW398.44 g/mol
LogP3.84
Rot. Bonds5

About methyl 2-[(5,6-dimethoxy-1H-benzimidazol-2-yl)sulfanylmethyl]benzimidazole-1-carboxylate

methyl 2-[(5,6-dimethoxy-1H-benzimidazol-2-yl)sulfanylmethyl]benzimidazole-1-carboxylate (PubChem CID 38112338) has the molecular formula C19H18N4O4S and a molecular weight of 398.44 g/mol. Its IUPAC name is methyl 2-[(5,6-dimethoxy-1H-benzimidazol-2-yl)sulfanylmethyl]benzimidazole-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(5,6-dimethoxy-1H-benzimidazol-2-yl)sulfanylmethyl]benzimidazole-1-carboxylate
PubChem CID38112338
Molecular FormulaC19H18N4O4S
Molecular Weight398.44 g/mol
Exact Mass398.10
IUPAC Namemethyl 2-[(5,6-dimethoxy-1H-benzimidazol-2-yl)sulfanylmethyl]benzimidazole-1-carboxylate
SMILESCOC(=O)n1c(CSc2nc3cc(OC)c(OC)cc3[nH]2)nc2ccccc21
InChIInChI=1S/C19H18N4O4S/c1-25-15-8-12-13(9-16(15)26-2)22-18(21-12)28-10-17-20-11-6-4-5-7-14(11)23(17)19(24)27-3/h4-9H,10H2,1-3H3,(H,21,22)
InChIKeyVEEXJGPGQALODJ-UHFFFAOYSA-N
XLogP3.84
TPSA91.26 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-[(5,6-dimethoxy-1H-benzimidazol-2-yl)sulfanylmethyl]benzoic acid
CID 66622080
2-[(5,6-dimethoxy-1H-benzimidazol-2-yl)sulfanyl]ethanethioamide
CID 84616845
5,6-dimethoxy-N-[2-(1-methylbenzimidazol-2-yl)ethyl]-1H-indole-2-carboxamide
CID 71827682
methyl 2-methylsulfanylbenzimidazole-1-carboxylate
CID 595855
2-(1H-benzimidazol-2-ylsulfanyl)-N-[1-(2-methoxyphenyl)ethyl]acetamide
CID 18191831
2-[(2-methoxyphenyl)methylsulfanyl]-1H-benzimidazole
CID 752044
N-[(E)-benzylideneamino]-2-[(5,6-dimethyl-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 15576724
2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-[1-(2-methoxyphenyl)ethyl]acetamide
CID 78797335
methyl 2-[(5,6-dichloro-1H-benzimidazol-2-yl)sulfanylmethyl]benzoate
CID 69454734
2-(1H-benzimidazol-2-ylsulfanyl)-N-[(3-methoxyphenyl)methylideneamino]acetamide
CID 591089
N-(2-ethoxyphenyl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 2610679
2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-naphthalen-1-ylacetamide
CID 1399536

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5,6-dimethoxy-1H-benzimidazol-2-yl)sulfanylmethyl]benzimidazole-1-carboxylate?
The IUPAC name of methyl 2-[(5,6-dimethoxy-1H-benzimidazol-2-yl)sulfanylmethyl]benzimidazole-1-carboxylate (CID 38112338) is methyl 2-[(5,6-dimethoxy-1H-benzimidazol-2-yl)sulfanylmethyl]benzimidazole-1-carboxylate.
What is the SMILES notation for methyl 2-[(5,6-dimethoxy-1H-benzimidazol-2-yl)sulfanylmethyl]benzimidazole-1-carboxylate?
The canonical SMILES for methyl 2-[(5,6-dimethoxy-1H-benzimidazol-2-yl)sulfanylmethyl]benzimidazole-1-carboxylate is COC(=O)n1c(CSc2nc3cc(OC)c(OC)cc3[nH]2)nc2ccccc21.
What is the InChIKey of methyl 2-[(5,6-dimethoxy-1H-benzimidazol-2-yl)sulfanylmethyl]benzimidazole-1-carboxylate?
The InChIKey is VEEXJGPGQALODJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O4S/c1-25-15-8-12-13(9-16(15)26-2)22-18(21-12)28-10-17-20-11-6-4-5-7-14(11)23(17)19(24)27-3/h4-9H,10H2,1-3H3,(H,21,22).
What are the key properties of methyl 2-[(5,6-dimethoxy-1H-benzimidazol-2-yl)sulfanylmethyl]benzimidazole-1-carboxylate?
methyl 2-[(5,6-dimethoxy-1H-benzimidazol-2-yl)sulfanylmethyl]benzimidazole-1-carboxylate has a molecular weight of 398.44 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5,6-dimethoxy-1H-benzimidazol-2-yl)sulfanylmethyl]benzimidazole-1-carboxylate is sourced from PubChem (CID 38112338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).