2-[2-[[4-(furan-2-ylmethylsulfanyl)-3-methyl-2-pyridinyl]methylsulfanyl]-1H-benzimidazol-4-yl]-N,N-dimethylethanamine

C23H26N4OS2 — CID 139756098

IUPAC2-[2-[[4-(furan-2-ylmethylsulfanyl)-3-methyl-2-pyridinyl]methylsulfanyl]-1H-benzimidazol-4-yl]-N,N-dimethylethanamine
SMILESCc1c(SCc2ccco2)ccnc1CSc1nc2c(CCN(C)C)cccc2[nH]1
InChIInChI=1S/C23H26N4OS2/c1-16-20(24-11-9-21(16)29-14-18-7-5-13-28-18)15-30-23-25-19-8-4-6-17(22(19)26-23)10-12-27(2)3/h4-9,11,13H,10,12,14-15H2,1-3H3,(H,25,26)
InChIKeyMXMPWSVIOONVMP-UHFFFAOYSA-N
MW438.62 g/mol
LogP5.55
Rot. Bonds9

About 2-[2-[[4-(furan-2-ylmethylsulfanyl)-3-methyl-2-pyridinyl]methylsulfanyl]-1H-benzimidazol-4-yl]-N,N-dimethylethanamine

2-[2-[[4-(furan-2-ylmethylsulfanyl)-3-methyl-2-pyridinyl]methylsulfanyl]-1H-benzimidazol-4-yl]-N,N-dimethylethanamine (PubChem CID 139756098) has the molecular formula C23H26N4OS2 and a molecular weight of 438.62 g/mol. Its IUPAC name is 2-[2-[[4-(furan-2-ylmethylsulfanyl)-3-methyl-2-pyridinyl]methylsulfanyl]-1H-benzimidazol-4-yl]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[2-[[4-(furan-2-ylmethylsulfanyl)-3-methyl-2-pyridinyl]methylsulfanyl]-1H-benzimidazol-4-yl]-N,N-dimethylethanamine
PubChem CID139756098
Molecular FormulaC23H26N4OS2
Molecular Weight438.62 g/mol
Exact Mass438.15
IUPAC Name2-[2-[[4-(furan-2-ylmethylsulfanyl)-3-methyl-2-pyridinyl]methylsulfanyl]-1H-benzimidazol-4-yl]-N,N-dimethylethanamine
SMILESCc1c(SCc2ccco2)ccnc1CSc1nc2c(CCN(C)C)cccc2[nH]1
InChIInChI=1S/C23H26N4OS2/c1-16-20(24-11-9-21(16)29-14-18-7-5-13-28-18)15-30-23-25-19-8-4-6-17(22(19)26-23)10-12-27(2)3/h4-9,11,13H,10,12,14-15H2,1-3H3,(H,25,26)
InChIKeyMXMPWSVIOONVMP-UHFFFAOYSA-N
XLogP5.55
TPSA57.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.62
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[5-(5,6-Dimethyl-1H-benzoimidazol-2-yl)-pyridin-2-ylsulfanyl]-1-[4-(furan-2-carbonyl)-piperazin-1-yl]-ethanone
CID 644662
2-[3-(5,6-Dimethyl-1H-benzoimidazol-2-yl)-pyridin-2-ylsulfanyl]-N-furan-2-ylmethyl-acetamide
CID 653562
2-[3-(1H-Benzoimidazol-2-yl)-pyridin-2-ylsulfanyl]-N-furan-2-ylmethyl-acetamide
CID 656134
7-(furan-2-ylmethylsulfanyl)-N,N-dimethyl-5-[[4-(1-methylimidazol-4-yl)pyrimidin-2-yl]amino]-1H-indole-2-carboxamide
CID 72188224
2-[5-(1H-Benzoimidazol-2-yl)-pyridin-2-ylsulfanyl]-1-[4-(furan-2-carbonyl)-piperazin-1-yl]-ethanone
CID 644668
N'-{[5-(1H-benzimidazol-2-ylsulfanyl)-2-furyl]methylene}isonicotinohydrazide
CID 9558417
(5Z)-5-[[5-[(4-methyl-1H-benzimidazol-2-yl)sulfanyl]furan-2-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
CID 121395592
5-[(1E)-2-(4-morpholin-4-ylphenyl)-2-azavinyl]-2-benzimidazol-2-ylthiofuran
CID 1257895
N-[2-(furan-2-ylmethylsulfanyl)ethyl]-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 2823393
2-{[[4-(2-furylmethylthio)-3-methyl-2-pyridinyl]methyl]thio}-5-trifluoromethyl-1H-benzimidazole dihydrochloride
CID 23363009
2-[[4-(furan-2-ylmethylsulfanyl)-3-methyl-2-pyridinyl]methylsulfanyl]-6-(trifluoromethyl)-1H-benzimidazole
CID 23363010
2,2-Difluoro-6-{[[4-(2-furylmethylthio)-3-methyl-2-pyridinyl]methyl]thio}-5H-[1,3]dioxolo-[4,5-f]benzimidazole dihydrochloride
CID 23363020

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-(furan-2-ylmethylsulfanyl)-3-methyl-2-pyridinyl]methylsulfanyl]-1H-benzimidazol-4-yl]-N,N-dimethylethanamine?
The IUPAC name of 2-[2-[[4-(furan-2-ylmethylsulfanyl)-3-methyl-2-pyridinyl]methylsulfanyl]-1H-benzimidazol-4-yl]-N,N-dimethylethanamine (CID 139756098) is 2-[2-[[4-(furan-2-ylmethylsulfanyl)-3-methyl-2-pyridinyl]methylsulfanyl]-1H-benzimidazol-4-yl]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[2-[[4-(furan-2-ylmethylsulfanyl)-3-methyl-2-pyridinyl]methylsulfanyl]-1H-benzimidazol-4-yl]-N,N-dimethylethanamine?
The canonical SMILES for 2-[2-[[4-(furan-2-ylmethylsulfanyl)-3-methyl-2-pyridinyl]methylsulfanyl]-1H-benzimidazol-4-yl]-N,N-dimethylethanamine is Cc1c(SCc2ccco2)ccnc1CSc1nc2c(CCN(C)C)cccc2[nH]1.
What is the InChIKey of 2-[2-[[4-(furan-2-ylmethylsulfanyl)-3-methyl-2-pyridinyl]methylsulfanyl]-1H-benzimidazol-4-yl]-N,N-dimethylethanamine?
The InChIKey is MXMPWSVIOONVMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4OS2/c1-16-20(24-11-9-21(16)29-14-18-7-5-13-28-18)15-30-23-25-19-8-4-6-17(22(19)26-23)10-12-27(2)3/h4-9,11,13H,10,12,14-15H2,1-3H3,(H,25,26).
What are the key properties of 2-[2-[[4-(furan-2-ylmethylsulfanyl)-3-methyl-2-pyridinyl]methylsulfanyl]-1H-benzimidazol-4-yl]-N,N-dimethylethanamine?
2-[2-[[4-(furan-2-ylmethylsulfanyl)-3-methyl-2-pyridinyl]methylsulfanyl]-1H-benzimidazol-4-yl]-N,N-dimethylethanamine has a molecular weight of 438.62 g/mol, XLogP of 5.55, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-(furan-2-ylmethylsulfanyl)-3-methyl-2-pyridinyl]methylsulfanyl]-1H-benzimidazol-4-yl]-N,N-dimethylethanamine is sourced from PubChem (CID 139756098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).