2-[5-fluoro-2-(2-oxo-1-pyrrolidin-3-ylpentyl)sulfanyl-1,3-dihydrobenzimidazol-2-yl]acetic acid

C18H24FN3O3S — CID 69467048

IUPAC2-[5-fluoro-2-(2-oxo-1-pyrrolidin-3-ylpentyl)sulfanyl-1,3-dihydrobenzimidazol-2-yl]acetic acid
SMILESCCCC(=O)C(SC1(CC(=O)O)Nc2ccc(F)cc2N1)C1CCNC1
InChIInChI=1S/C18H24FN3O3S/c1-2-3-15(23)17(11-6-7-20-10-11)26-18(9-16(24)25)21-13-5-4-12(19)8-14(13)22-18/h4-5,8,11,17,20-22H,2-3,6-7,9-10H2,1H3,(H,24,25)
InChIKeyUDIDWUYWXUJFBK-UHFFFAOYSA-N
MW381.47 g/mol
LogP2.87
Rot. Bonds8

About 2-[5-fluoro-2-(2-oxo-1-pyrrolidin-3-ylpentyl)sulfanyl-1,3-dihydrobenzimidazol-2-yl]acetic acid

2-[5-fluoro-2-(2-oxo-1-pyrrolidin-3-ylpentyl)sulfanyl-1,3-dihydrobenzimidazol-2-yl]acetic acid (PubChem CID 69467048) has the molecular formula C18H24FN3O3S and a molecular weight of 381.47 g/mol. Its IUPAC name is 2-[5-fluoro-2-(2-oxo-1-pyrrolidin-3-ylpentyl)sulfanyl-1,3-dihydrobenzimidazol-2-yl]acetic acid.

Molecular Properties

Compound Name2-[5-fluoro-2-(2-oxo-1-pyrrolidin-3-ylpentyl)sulfanyl-1,3-dihydrobenzimidazol-2-yl]acetic acid
PubChem CID69467048
Molecular FormulaC18H24FN3O3S
Molecular Weight381.47 g/mol
Exact Mass381.15
IUPAC Name2-[5-fluoro-2-(2-oxo-1-pyrrolidin-3-ylpentyl)sulfanyl-1,3-dihydrobenzimidazol-2-yl]acetic acid
SMILESCCCC(=O)C(SC1(CC(=O)O)Nc2ccc(F)cc2N1)C1CCNC1
InChIInChI=1S/C18H24FN3O3S/c1-2-3-15(23)17(11-6-7-20-10-11)26-18(9-16(24)25)21-13-5-4-12(19)8-14(13)22-18/h4-5,8,11,17,20-22H,2-3,6-7,9-10H2,1H3,(H,24,25)
InChIKeyUDIDWUYWXUJFBK-UHFFFAOYSA-N
XLogP2.87
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.47
LogP ≤ 52.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-fluoro-2-(2-oxo-1-pyrrolidin-3-ylpentyl)sulfanyl-1,3-dihydrobenzimidazol-2-yl]acetic acid?
The IUPAC name of 2-[5-fluoro-2-(2-oxo-1-pyrrolidin-3-ylpentyl)sulfanyl-1,3-dihydrobenzimidazol-2-yl]acetic acid (CID 69467048) is 2-[5-fluoro-2-(2-oxo-1-pyrrolidin-3-ylpentyl)sulfanyl-1,3-dihydrobenzimidazol-2-yl]acetic acid.
What is the SMILES notation for 2-[5-fluoro-2-(2-oxo-1-pyrrolidin-3-ylpentyl)sulfanyl-1,3-dihydrobenzimidazol-2-yl]acetic acid?
The canonical SMILES for 2-[5-fluoro-2-(2-oxo-1-pyrrolidin-3-ylpentyl)sulfanyl-1,3-dihydrobenzimidazol-2-yl]acetic acid is CCCC(=O)C(SC1(CC(=O)O)Nc2ccc(F)cc2N1)C1CCNC1.
What is the InChIKey of 2-[5-fluoro-2-(2-oxo-1-pyrrolidin-3-ylpentyl)sulfanyl-1,3-dihydrobenzimidazol-2-yl]acetic acid?
The InChIKey is UDIDWUYWXUJFBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24FN3O3S/c1-2-3-15(23)17(11-6-7-20-10-11)26-18(9-16(24)25)21-13-5-4-12(19)8-14(13)22-18/h4-5,8,11,17,20-22H,2-3,6-7,9-10H2,1H3,(H,24,25).
What are the key properties of 2-[5-fluoro-2-(2-oxo-1-pyrrolidin-3-ylpentyl)sulfanyl-1,3-dihydrobenzimidazol-2-yl]acetic acid?
2-[5-fluoro-2-(2-oxo-1-pyrrolidin-3-ylpentyl)sulfanyl-1,3-dihydrobenzimidazol-2-yl]acetic acid has a molecular weight of 381.47 g/mol, XLogP of 2.87, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-fluoro-2-(2-oxo-1-pyrrolidin-3-ylpentyl)sulfanyl-1,3-dihydrobenzimidazol-2-yl]acetic acid is sourced from PubChem (CID 69467048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).