2-[1-[2-(dimethylamino)ethyl]-5-fluoro-6-methylbenzimidazol-2-yl]sulfanylacetic acid

C14H18FN3O2S — CID 103592549

IUPAC2-[1-[2-(dimethylamino)ethyl]-5-fluoro-6-methylbenzimidazol-2-yl]sulfanylacetic acid
SMILESCc1cc2c(cc1F)nc(SCC(=O)O)n2CCN(C)C
InChIInChI=1S/C14H18FN3O2S/c1-9-6-12-11(7-10(9)15)16-14(21-8-13(19)20)18(12)5-4-17(2)3/h6-7H,4-5,8H2,1-3H3,(H,19,20)
InChIKeyWVZQFYNMXAYGBI-UHFFFAOYSA-N
MW311.38 g/mol
LogP2.22
Rot. Bonds6

About 2-[1-[2-(dimethylamino)ethyl]-5-fluoro-6-methylbenzimidazol-2-yl]sulfanylacetic acid

2-[1-[2-(dimethylamino)ethyl]-5-fluoro-6-methylbenzimidazol-2-yl]sulfanylacetic acid (PubChem CID 103592549) has the molecular formula C14H18FN3O2S and a molecular weight of 311.38 g/mol. Its IUPAC name is 2-[1-[2-(dimethylamino)ethyl]-5-fluoro-6-methylbenzimidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-[2-(dimethylamino)ethyl]-5-fluoro-6-methylbenzimidazol-2-yl]sulfanylacetic acid
PubChem CID103592549
Molecular FormulaC14H18FN3O2S
Molecular Weight311.38 g/mol
Exact Mass311.11
IUPAC Name2-[1-[2-(dimethylamino)ethyl]-5-fluoro-6-methylbenzimidazol-2-yl]sulfanylacetic acid
SMILESCc1cc2c(cc1F)nc(SCC(=O)O)n2CCN(C)C
InChIInChI=1S/C14H18FN3O2S/c1-9-6-12-11(7-10(9)15)16-14(21-8-13(19)20)18(12)5-4-17(2)3/h6-7H,4-5,8H2,1-3H3,(H,19,20)
InChIKeyWVZQFYNMXAYGBI-UHFFFAOYSA-N
XLogP2.22
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[5-bromo-1-[2-(dimethylamino)ethyl]-6-fluorobenzimidazol-2-yl]sulfanylacetic acid
CID 66086295
2-[5-fluoro-6-methyl-1-(3-methylsulfanylpropyl)benzimidazol-2-yl]sulfanylacetic acid
CID 103592581
2-[5-fluoro-6-methyl-1-[(E)-pent-3-enyl]benzimidazol-2-yl]sulfanylacetic acid
CID 103592589
2-(5-fluoro-1,6-dimethylbenzimidazol-2-yl)sulfanylacetic acid
CID 103592548
2-[5-fluoro-1-(2-methoxypropyl)-6-methylbenzimidazol-2-yl]sulfanylacetic acid
CID 103592601
2-[5-fluoro-6-methyl-1-(2-methylbutan-2-yl)benzimidazol-2-yl]sulfanylacetic acid
CID 103592566
2-[1-[3-(dimethylamino)propyl]-5-iodobenzimidazol-2-yl]sulfanylacetic acid
CID 66079960
2-(5-bromo-6-fluoro-1-propylbenzimidazol-2-yl)sulfanylacetic acid
CID 66087264
2-[5-chloro-1-[2-[ethyl(methyl)amino]ethyl]benzimidazol-2-yl]sulfanylacetic acid
CID 62640374
2-(5-fluoro-6-methyl-1-thiophen-3-ylbenzimidazol-2-yl)sulfanylacetic acid
CID 103592583
2-[1-(2,2-difluoroethyl)-5-methylbenzimidazol-2-yl]sulfanylacetic acid
CID 115407781
2-[6-bromo-5-fluoro-1-[(2-methylcyclopropyl)methyl]benzimidazol-2-yl]sulfanylacetic acid
CID 116737979

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(dimethylamino)ethyl]-5-fluoro-6-methylbenzimidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-[2-(dimethylamino)ethyl]-5-fluoro-6-methylbenzimidazol-2-yl]sulfanylacetic acid (CID 103592549) is 2-[1-[2-(dimethylamino)ethyl]-5-fluoro-6-methylbenzimidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-[2-(dimethylamino)ethyl]-5-fluoro-6-methylbenzimidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-[2-(dimethylamino)ethyl]-5-fluoro-6-methylbenzimidazol-2-yl]sulfanylacetic acid is Cc1cc2c(cc1F)nc(SCC(=O)O)n2CCN(C)C.
What is the InChIKey of 2-[1-[2-(dimethylamino)ethyl]-5-fluoro-6-methylbenzimidazol-2-yl]sulfanylacetic acid?
The InChIKey is WVZQFYNMXAYGBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN3O2S/c1-9-6-12-11(7-10(9)15)16-14(21-8-13(19)20)18(12)5-4-17(2)3/h6-7H,4-5,8H2,1-3H3,(H,19,20).
What are the key properties of 2-[1-[2-(dimethylamino)ethyl]-5-fluoro-6-methylbenzimidazol-2-yl]sulfanylacetic acid?
2-[1-[2-(dimethylamino)ethyl]-5-fluoro-6-methylbenzimidazol-2-yl]sulfanylacetic acid has a molecular weight of 311.38 g/mol, XLogP of 2.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(dimethylamino)ethyl]-5-fluoro-6-methylbenzimidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 103592549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).