2-[1-(cyclobutylmethyl)-6-fluoro-5-iodobenzimidazol-2-yl]sulfanylacetic acid

C14H14FIN2O2S — CID 66100974

IUPAC2-[1-(cyclobutylmethyl)-6-fluoro-5-iodobenzimidazol-2-yl]sulfanylacetic acid
SMILESO=C(O)CSc1nc2cc(I)c(F)cc2n1CC1CCC1
InChIInChI=1S/C14H14FIN2O2S/c15-9-4-12-11(5-10(9)16)17-14(21-7-13(19)20)18(12)6-8-2-1-3-8/h4-5,8H,1-3,6-7H2,(H,19,20)
InChIKeyFGSNPYIBYJOJGR-UHFFFAOYSA-N
MW420.25 g/mol
LogP3.76
Rot. Bonds5

About 2-[1-(cyclobutylmethyl)-6-fluoro-5-iodobenzimidazol-2-yl]sulfanylacetic acid

2-[1-(cyclobutylmethyl)-6-fluoro-5-iodobenzimidazol-2-yl]sulfanylacetic acid (PubChem CID 66100974) has the molecular formula C14H14FIN2O2S and a molecular weight of 420.25 g/mol. Its IUPAC name is 2-[1-(cyclobutylmethyl)-6-fluoro-5-iodobenzimidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-(cyclobutylmethyl)-6-fluoro-5-iodobenzimidazol-2-yl]sulfanylacetic acid
PubChem CID66100974
Molecular FormulaC14H14FIN2O2S
Molecular Weight420.25 g/mol
Exact Mass419.98
IUPAC Name2-[1-(cyclobutylmethyl)-6-fluoro-5-iodobenzimidazol-2-yl]sulfanylacetic acid
SMILESO=C(O)CSc1nc2cc(I)c(F)cc2n1CC1CCC1
InChIInChI=1S/C14H14FIN2O2S/c15-9-4-12-11(5-10(9)16)17-14(21-7-13(19)20)18(12)6-8-2-1-3-8/h4-5,8H,1-3,6-7H2,(H,19,20)
InChIKeyFGSNPYIBYJOJGR-UHFFFAOYSA-N
XLogP3.76
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.25
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[5-bromo-1-(cyclopropylmethyl)-6-fluorobenzimidazol-2-yl]sulfanylacetic acid
CID 66086293
2-[1-(cyclobutylmethyl)-6,7-difluorobenzimidazol-2-yl]sulfanylacetic acid
CID 62531701
2-[5-chloro-1-(cyclopropylmethyl)benzimidazol-2-yl]sulfanylacetic acid
CID 43659617
2-[6-bromo-5-fluoro-1-[(2-methylcyclopropyl)methyl]benzimidazol-2-yl]sulfanylacetic acid
CID 116737979
2-[3-(cyclobutylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetic acid
CID 43298853
2-[3-(cyclopentylmethyl)-6-methylimidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid
CID 79279614
2-[6-fluoro-5-iodo-1-(1-methoxypropan-2-yl)benzimidazol-2-yl]sulfanylacetic acid
CID 66099794
2-[6-chloro-1-(thiolan-3-ylmethyl)benzimidazol-2-yl]sulfanylacetic acid
CID 107297137
2-[5-bromo-1-(2,2-difluoroethyl)-6-fluorobenzimidazol-2-yl]sulfanylacetic acid
CID 115407790
2-(5-bromo-6-fluoro-1-propylbenzimidazol-2-yl)sulfanylacetic acid
CID 66087264
2-(5-chloro-6-fluoro-1-prop-2-enylbenzimidazol-2-yl)sulfanylacetic acid
CID 66111818
2-[5-bromo-1-[2-(dimethylamino)ethyl]-6-fluorobenzimidazol-2-yl]sulfanylacetic acid
CID 66086295

Frequently Asked Questions

What is the IUPAC name of 2-[1-(cyclobutylmethyl)-6-fluoro-5-iodobenzimidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-(cyclobutylmethyl)-6-fluoro-5-iodobenzimidazol-2-yl]sulfanylacetic acid (CID 66100974) is 2-[1-(cyclobutylmethyl)-6-fluoro-5-iodobenzimidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-(cyclobutylmethyl)-6-fluoro-5-iodobenzimidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-(cyclobutylmethyl)-6-fluoro-5-iodobenzimidazol-2-yl]sulfanylacetic acid is O=C(O)CSc1nc2cc(I)c(F)cc2n1CC1CCC1.
What is the InChIKey of 2-[1-(cyclobutylmethyl)-6-fluoro-5-iodobenzimidazol-2-yl]sulfanylacetic acid?
The InChIKey is FGSNPYIBYJOJGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FIN2O2S/c15-9-4-12-11(5-10(9)16)17-14(21-7-13(19)20)18(12)6-8-2-1-3-8/h4-5,8H,1-3,6-7H2,(H,19,20).
What are the key properties of 2-[1-(cyclobutylmethyl)-6-fluoro-5-iodobenzimidazol-2-yl]sulfanylacetic acid?
2-[1-(cyclobutylmethyl)-6-fluoro-5-iodobenzimidazol-2-yl]sulfanylacetic acid has a molecular weight of 420.25 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(cyclobutylmethyl)-6-fluoro-5-iodobenzimidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 66100974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).