2-[5-fluoro-2-[[2-methoxy-5-(morpholine-4-carbonyl)phenyl]methylsulfanyl]benzimidazol-1-yl]acetic acid

C22H22FN3O5S — CID 69319508

IUPAC2-[5-fluoro-2-[[2-methoxy-5-(morpholine-4-carbonyl)phenyl]methylsulfanyl]benzimidazol-1-yl]acetic acid
SMILESCOc1ccc(C(=O)N2CCOCC2)cc1CSc1nc2cc(F)ccc2n1CC(=O)O
InChIInChI=1S/C22H22FN3O5S/c1-30-19-5-2-14(21(29)25-6-8-31-9-7-25)10-15(19)13-32-22-24-17-11-16(23)3-4-18(17)26(22)12-20(27)28/h2-5,10-11H,6-9,12-13H2,1H3,(H,27,28)
InChIKeyCSBBYBLSMFXROG-UHFFFAOYSA-N
MW459.50 g/mol
LogP3.03
Rot. Bonds7

About 2-[5-fluoro-2-[[2-methoxy-5-(morpholine-4-carbonyl)phenyl]methylsulfanyl]benzimidazol-1-yl]acetic acid

2-[5-fluoro-2-[[2-methoxy-5-(morpholine-4-carbonyl)phenyl]methylsulfanyl]benzimidazol-1-yl]acetic acid (PubChem CID 69319508) has the molecular formula C22H22FN3O5S and a molecular weight of 459.50 g/mol. Its IUPAC name is 2-[5-fluoro-2-[[2-methoxy-5-(morpholine-4-carbonyl)phenyl]methylsulfanyl]benzimidazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-fluoro-2-[[2-methoxy-5-(morpholine-4-carbonyl)phenyl]methylsulfanyl]benzimidazol-1-yl]acetic acid
PubChem CID69319508
Molecular FormulaC22H22FN3O5S
Molecular Weight459.50 g/mol
Exact Mass459.13
IUPAC Name2-[5-fluoro-2-[[2-methoxy-5-(morpholine-4-carbonyl)phenyl]methylsulfanyl]benzimidazol-1-yl]acetic acid
SMILESCOc1ccc(C(=O)N2CCOCC2)cc1CSc1nc2cc(F)ccc2n1CC(=O)O
InChIInChI=1S/C22H22FN3O5S/c1-30-19-5-2-14(21(29)25-6-8-31-9-7-25)10-15(19)13-32-22-24-17-11-16(23)3-4-18(17)26(22)12-20(27)28/h2-5,10-11H,6-9,12-13H2,1H3,(H,27,28)
InChIKeyCSBBYBLSMFXROG-UHFFFAOYSA-N
XLogP3.03
TPSA93.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.50
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[5-fluoro-2-[[2-methoxy-5-(morpholine-4-carbonyl)phenyl]methylsulfanyl]benzimidazol-1-yl]acetic acid with MolForge

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Related Compounds

(2-{[2-(2,6-dimethylphenoxy)ethyl]sulfanyl}-1H-benzimidazol-1-yl)acetic acid
CID 2849295
2-[2-[(5-Acetyl-2-methoxyphenyl)methylsulfanyl]-5-(trifluoromethyl)benzimidazol-1-yl]acetic acid
CID 11582965
[2-(3-Methoxycarbonyl-benzylsulfanyl)-benzoimidazol-1-yl]-acetic acid
CID 11610095
{2-[5-(2,3-Dihydro-indole-1-carbonyl)-2-methoxy-benzylsulfanyl]-5-fluoro-benzoimidazol-1-yl}-acetic acid
CID 11670392
2-[2-[(5-Acetyl-2-methoxyphenyl)methylsulfanyl]-5-fluorobenzimidazol-1-yl]acetic acid
CID 11682521
2-[2-[(2-Methoxy-5-methoxycarbonylphenyl)methylsulfanyl]benzimidazol-1-yl]acetic acid
CID 11696710
2-[2-[[5-(Diethylcarbamoyl)-2-methoxyphenyl]methylsulfanyl]-5-fluorobenzimidazol-1-yl]acetic acid
CID 69313717
2-[2-[(5-Acetyl-2-butoxyphenyl)methylsulfanyl]-5-fluorobenzimidazol-1-yl]acetic acid
CID 69314007
2-[2-[(2-Methoxy-5-propan-2-yloxycarbonylphenyl)methylsulfanyl]benzimidazol-1-yl]acetic acid
CID 69314659
2-[2-[(5-Acetyl-2-methoxyphenyl)methylsulfanyl]benzimidazol-1-yl]acetic acid
CID 69315206
2-[2-[(5-Acetyl-2-ethoxyphenyl)methylsulfanyl]-5-fluorobenzimidazol-1-yl]acetic acid
CID 69315587
2-[2-[[5-(Butylcarbamoyl)-2-methoxyphenyl]methylsulfanyl]-5-fluorobenzimidazol-1-yl]acetic acid
CID 69316129

Frequently Asked Questions

What is the IUPAC name of 2-[5-fluoro-2-[[2-methoxy-5-(morpholine-4-carbonyl)phenyl]methylsulfanyl]benzimidazol-1-yl]acetic acid?
The IUPAC name of 2-[5-fluoro-2-[[2-methoxy-5-(morpholine-4-carbonyl)phenyl]methylsulfanyl]benzimidazol-1-yl]acetic acid (CID 69319508) is 2-[5-fluoro-2-[[2-methoxy-5-(morpholine-4-carbonyl)phenyl]methylsulfanyl]benzimidazol-1-yl]acetic acid.
What is the SMILES notation for 2-[5-fluoro-2-[[2-methoxy-5-(morpholine-4-carbonyl)phenyl]methylsulfanyl]benzimidazol-1-yl]acetic acid?
The canonical SMILES for 2-[5-fluoro-2-[[2-methoxy-5-(morpholine-4-carbonyl)phenyl]methylsulfanyl]benzimidazol-1-yl]acetic acid is COc1ccc(C(=O)N2CCOCC2)cc1CSc1nc2cc(F)ccc2n1CC(=O)O.
What is the InChIKey of 2-[5-fluoro-2-[[2-methoxy-5-(morpholine-4-carbonyl)phenyl]methylsulfanyl]benzimidazol-1-yl]acetic acid?
The InChIKey is CSBBYBLSMFXROG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O5S/c1-30-19-5-2-14(21(29)25-6-8-31-9-7-25)10-15(19)13-32-22-24-17-11-16(23)3-4-18(17)26(22)12-20(27)28/h2-5,10-11H,6-9,12-13H2,1H3,(H,27,28).
What are the key properties of 2-[5-fluoro-2-[[2-methoxy-5-(morpholine-4-carbonyl)phenyl]methylsulfanyl]benzimidazol-1-yl]acetic acid?
2-[5-fluoro-2-[[2-methoxy-5-(morpholine-4-carbonyl)phenyl]methylsulfanyl]benzimidazol-1-yl]acetic acid has a molecular weight of 459.50 g/mol, XLogP of 3.03, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-fluoro-2-[[2-methoxy-5-(morpholine-4-carbonyl)phenyl]methylsulfanyl]benzimidazol-1-yl]acetic acid is sourced from PubChem (CID 69319508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).