2-(6-fluoro-1-morpholin-4-ylbenzimidazol-2-yl)sulfanylacetic acid

C13H14FN3O3S — CID 83017279

IUPAC2-(6-fluoro-1-morpholin-4-ylbenzimidazol-2-yl)sulfanylacetic acid
SMILESO=C(O)CSc1nc2ccc(F)cc2n1N1CCOCC1
InChIInChI=1S/C13H14FN3O3S/c14-9-1-2-10-11(7-9)17(16-3-5-20-6-4-16)13(15-10)21-8-12(18)19/h1-2,7H,3-6,8H2,(H,18,19)
InChIKeyOGVFUSFTLOACDZ-UHFFFAOYSA-N
MW311.34 g/mol
LogP1.32
Rot. Bonds4

About 2-(6-fluoro-1-morpholin-4-ylbenzimidazol-2-yl)sulfanylacetic acid

2-(6-fluoro-1-morpholin-4-ylbenzimidazol-2-yl)sulfanylacetic acid (PubChem CID 83017279) has the molecular formula C13H14FN3O3S and a molecular weight of 311.34 g/mol. Its IUPAC name is 2-(6-fluoro-1-morpholin-4-ylbenzimidazol-2-yl)sulfanylacetic acid.

Molecular Properties

Compound Name2-(6-fluoro-1-morpholin-4-ylbenzimidazol-2-yl)sulfanylacetic acid
PubChem CID83017279
Molecular FormulaC13H14FN3O3S
Molecular Weight311.34 g/mol
Exact Mass311.07
IUPAC Name2-(6-fluoro-1-morpholin-4-ylbenzimidazol-2-yl)sulfanylacetic acid
SMILESO=C(O)CSc1nc2ccc(F)cc2n1N1CCOCC1
InChIInChI=1S/C13H14FN3O3S/c14-9-1-2-10-11(7-9)17(16-3-5-20-6-4-16)13(15-10)21-8-12(18)19/h1-2,7H,3-6,8H2,(H,18,19)
InChIKeyOGVFUSFTLOACDZ-UHFFFAOYSA-N
XLogP1.32
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(6-fluoro-1-morpholin-4-ylbenzimidazol-2-yl)sulfanylacetic acid?
The IUPAC name of 2-(6-fluoro-1-morpholin-4-ylbenzimidazol-2-yl)sulfanylacetic acid (CID 83017279) is 2-(6-fluoro-1-morpholin-4-ylbenzimidazol-2-yl)sulfanylacetic acid.
What is the SMILES notation for 2-(6-fluoro-1-morpholin-4-ylbenzimidazol-2-yl)sulfanylacetic acid?
The canonical SMILES for 2-(6-fluoro-1-morpholin-4-ylbenzimidazol-2-yl)sulfanylacetic acid is O=C(O)CSc1nc2ccc(F)cc2n1N1CCOCC1.
What is the InChIKey of 2-(6-fluoro-1-morpholin-4-ylbenzimidazol-2-yl)sulfanylacetic acid?
The InChIKey is OGVFUSFTLOACDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O3S/c14-9-1-2-10-11(7-9)17(16-3-5-20-6-4-16)13(15-10)21-8-12(18)19/h1-2,7H,3-6,8H2,(H,18,19).
What are the key properties of 2-(6-fluoro-1-morpholin-4-ylbenzimidazol-2-yl)sulfanylacetic acid?
2-(6-fluoro-1-morpholin-4-ylbenzimidazol-2-yl)sulfanylacetic acid has a molecular weight of 311.34 g/mol, XLogP of 1.32, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-fluoro-1-morpholin-4-ylbenzimidazol-2-yl)sulfanylacetic acid is sourced from PubChem (CID 83017279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).