2-[1-[1-(dimethylamino)propan-2-yl]-6-fluorobenzimidazol-2-yl]sulfanylacetic acid

C14H18FN3O2S — CID 82940270

IUPAC2-[1-[1-(dimethylamino)propan-2-yl]-6-fluorobenzimidazol-2-yl]sulfanylacetic acid
SMILESCC(CN(C)C)n1c(SCC(=O)O)nc2ccc(F)cc21
InChIInChI=1S/C14H18FN3O2S/c1-9(7-17(2)3)18-12-6-10(15)4-5-11(12)16-14(18)21-8-13(19)20/h4-6,9H,7-8H2,1-3H3,(H,19,20)
InChIKeyLDWYWYWUDJNTHH-UHFFFAOYSA-N
MW311.38 g/mol
LogP2.47
Rot. Bonds6

About 2-[1-[1-(dimethylamino)propan-2-yl]-6-fluorobenzimidazol-2-yl]sulfanylacetic acid

2-[1-[1-(dimethylamino)propan-2-yl]-6-fluorobenzimidazol-2-yl]sulfanylacetic acid (PubChem CID 82940270) has the molecular formula C14H18FN3O2S and a molecular weight of 311.38 g/mol. Its IUPAC name is 2-[1-[1-(dimethylamino)propan-2-yl]-6-fluorobenzimidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-[1-(dimethylamino)propan-2-yl]-6-fluorobenzimidazol-2-yl]sulfanylacetic acid
PubChem CID82940270
Molecular FormulaC14H18FN3O2S
Molecular Weight311.38 g/mol
Exact Mass311.11
IUPAC Name2-[1-[1-(dimethylamino)propan-2-yl]-6-fluorobenzimidazol-2-yl]sulfanylacetic acid
SMILESCC(CN(C)C)n1c(SCC(=O)O)nc2ccc(F)cc21
InChIInChI=1S/C14H18FN3O2S/c1-9(7-17(2)3)18-12-6-10(15)4-5-11(12)16-14(18)21-8-13(19)20/h4-6,9H,7-8H2,1-3H3,(H,19,20)
InChIKeyLDWYWYWUDJNTHH-UHFFFAOYSA-N
XLogP2.47
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 ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-[1-(dimethylamino)propan-2-yl]-5-methylbenzimidazol-2-yl]sulfanylacetic acid
CID 82940267
2-[2-(2-chloroethyl)-6-fluorobenzimidazol-1-yl]-N,N-dimethylpropan-1-amine
CID 82950751
2-[1-(1-cyclopropylethyl)-5-fluorobenzimidazol-2-yl]sulfanylacetic acid
CID 43661385
2-[6-fluoro-1-(3-methylpentan-3-yl)benzimidazol-2-yl]sulfanylacetic acid
CID 106330052
2-[6-bromo-1-(1-methoxypropan-2-yl)benzimidazol-2-yl]sulfanylacetic acid
CID 65347300
2-[6-chloro-1-(2-methylpentan-3-yl)benzimidazol-2-yl]sulfanylacetic acid
CID 115470265
2-(5-fluoro-1-methylbenzimidazol-2-yl)sulfanylacetic acid
CID 43661245
2-[1-(2-chloroprop-2-enyl)-6-fluorobenzimidazol-2-yl]sulfanylacetic acid
CID 113465116
2-[1-(2-acetamidoethyl)-6-fluorobenzimidazol-2-yl]sulfanylacetic acid
CID 62376716
2-[2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-6-fluorobenzimidazol-1-yl]propanoic acid
CID 69315501
2-(6-chloro-1-pentan-3-ylbenzimidazol-2-yl)sulfanylacetic acid
CID 115470232
2-(6-fluoro-1-morpholin-4-ylbenzimidazol-2-yl)sulfanylacetic acid
CID 83017279

Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-(dimethylamino)propan-2-yl]-6-fluorobenzimidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-[1-(dimethylamino)propan-2-yl]-6-fluorobenzimidazol-2-yl]sulfanylacetic acid (CID 82940270) is 2-[1-[1-(dimethylamino)propan-2-yl]-6-fluorobenzimidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-[1-(dimethylamino)propan-2-yl]-6-fluorobenzimidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-[1-(dimethylamino)propan-2-yl]-6-fluorobenzimidazol-2-yl]sulfanylacetic acid is CC(CN(C)C)n1c(SCC(=O)O)nc2ccc(F)cc21.
What is the InChIKey of 2-[1-[1-(dimethylamino)propan-2-yl]-6-fluorobenzimidazol-2-yl]sulfanylacetic acid?
The InChIKey is LDWYWYWUDJNTHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN3O2S/c1-9(7-17(2)3)18-12-6-10(15)4-5-11(12)16-14(18)21-8-13(19)20/h4-6,9H,7-8H2,1-3H3,(H,19,20).
What are the key properties of 2-[1-[1-(dimethylamino)propan-2-yl]-6-fluorobenzimidazol-2-yl]sulfanylacetic acid?
2-[1-[1-(dimethylamino)propan-2-yl]-6-fluorobenzimidazol-2-yl]sulfanylacetic acid has a molecular weight of 311.38 g/mol, XLogP of 2.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[1-(dimethylamino)propan-2-yl]-6-fluorobenzimidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 82940270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).