methyl 2-[(4-cyclopropyl-3,5-dimethoxy-2-pyridinyl)methylsulfanyl]-6-methyl-1H-benzimidazole-5-carboxylate

C21H23N3O4S — CID 67835584

IUPACmethyl 2-[(4-cyclopropyl-3,5-dimethoxy-2-pyridinyl)methylsulfanyl]-6-methyl-1H-benzimidazole-5-carboxylate
SMILESCOC(=O)c1cc2nc(SCc3ncc(OC)c(C4CC4)c3OC)[nH]c2cc1C
InChIInChI=1S/C21H23N3O4S/c1-11-7-14-15(8-13(11)20(25)28-4)24-21(23-14)29-10-16-19(27-3)18(12-5-6-12)17(26-2)9-22-16/h7-9,12H,5-6,10H2,1-4H3,(H,23,24)
InChIKeyXMGBRKRNUYZQKW-UHFFFAOYSA-N
MW413.50 g/mol
LogP4.24
Rot. Bonds7

About methyl 2-[(4-cyclopropyl-3,5-dimethoxy-2-pyridinyl)methylsulfanyl]-6-methyl-1H-benzimidazole-5-carboxylate

methyl 2-[(4-cyclopropyl-3,5-dimethoxy-2-pyridinyl)methylsulfanyl]-6-methyl-1H-benzimidazole-5-carboxylate (PubChem CID 67835584) has the molecular formula C21H23N3O4S and a molecular weight of 413.50 g/mol. Its IUPAC name is methyl 2-[(4-cyclopropyl-3,5-dimethoxy-2-pyridinyl)methylsulfanyl]-6-methyl-1H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(4-cyclopropyl-3,5-dimethoxy-2-pyridinyl)methylsulfanyl]-6-methyl-1H-benzimidazole-5-carboxylate
PubChem CID67835584
Molecular FormulaC21H23N3O4S
Molecular Weight413.50 g/mol
Exact Mass413.14
IUPAC Namemethyl 2-[(4-cyclopropyl-3,5-dimethoxy-2-pyridinyl)methylsulfanyl]-6-methyl-1H-benzimidazole-5-carboxylate
SMILESCOC(=O)c1cc2nc(SCc3ncc(OC)c(C4CC4)c3OC)[nH]c2cc1C
InChIInChI=1S/C21H23N3O4S/c1-11-7-14-15(8-13(11)20(25)28-4)24-21(23-14)29-10-16-19(27-3)18(12-5-6-12)17(26-2)9-22-16/h7-9,12H,5-6,10H2,1-4H3,(H,23,24)
InChIKeyXMGBRKRNUYZQKW-UHFFFAOYSA-N
XLogP4.24
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-cyclopropyl-3,5-dimethoxy-2-pyridinyl)methylsulfanyl]-6-methyl-1H-benzimidazole-5-carboxylate?
The IUPAC name of methyl 2-[(4-cyclopropyl-3,5-dimethoxy-2-pyridinyl)methylsulfanyl]-6-methyl-1H-benzimidazole-5-carboxylate (CID 67835584) is methyl 2-[(4-cyclopropyl-3,5-dimethoxy-2-pyridinyl)methylsulfanyl]-6-methyl-1H-benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 2-[(4-cyclopropyl-3,5-dimethoxy-2-pyridinyl)methylsulfanyl]-6-methyl-1H-benzimidazole-5-carboxylate?
The canonical SMILES for methyl 2-[(4-cyclopropyl-3,5-dimethoxy-2-pyridinyl)methylsulfanyl]-6-methyl-1H-benzimidazole-5-carboxylate is COC(=O)c1cc2nc(SCc3ncc(OC)c(C4CC4)c3OC)[nH]c2cc1C.
What is the InChIKey of methyl 2-[(4-cyclopropyl-3,5-dimethoxy-2-pyridinyl)methylsulfanyl]-6-methyl-1H-benzimidazole-5-carboxylate?
The InChIKey is XMGBRKRNUYZQKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4S/c1-11-7-14-15(8-13(11)20(25)28-4)24-21(23-14)29-10-16-19(27-3)18(12-5-6-12)17(26-2)9-22-16/h7-9,12H,5-6,10H2,1-4H3,(H,23,24).
What are the key properties of methyl 2-[(4-cyclopropyl-3,5-dimethoxy-2-pyridinyl)methylsulfanyl]-6-methyl-1H-benzimidazole-5-carboxylate?
methyl 2-[(4-cyclopropyl-3,5-dimethoxy-2-pyridinyl)methylsulfanyl]-6-methyl-1H-benzimidazole-5-carboxylate has a molecular weight of 413.50 g/mol, XLogP of 4.24, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-cyclopropyl-3,5-dimethoxy-2-pyridinyl)methylsulfanyl]-6-methyl-1H-benzimidazole-5-carboxylate is sourced from PubChem (CID 67835584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).