CID 143310474

C22H25IN3O4S- — CID 143310474

IUPAC—
SMILESCc1c(OCC2CCC3(CC2)OC[I-]O3)ccnc1CS(=O)c1nc2ccccc2[nH]1
InChIInChI=1S/C22H25IN3O4S/c1-15-19(13-31(27)21-25-17-4-2-3-5-18(17)26-21)24-11-8-20(15)28-12-16-6-9-22(10-7-16)29-14-23-30-22/h2-5,8,11,16H,6-7,9-10,12-14H2,1H3,(H,25,26)/q-1
InChIKeyFIVLOHDJQBALDH-UHFFFAOYSA-N
MW554.43 g/mol
LogP0.85
Rot. Bonds6

About CID 143310474

CID 143310474 (PubChem CID 143310474) has the molecular formula C22H25IN3O4S- and a molecular weight of 554.43 g/mol.

Molecular Properties

Compound NameCID 143310474
PubChem CID143310474
Molecular FormulaC22H25IN3O4S-
Molecular Weight554.43 g/mol
Exact Mass554.06
IUPAC Name—
SMILESCc1c(OCC2CCC3(CC2)OC[I-]O3)ccnc1CS(=O)c1nc2ccccc2[nH]1
InChIInChI=1S/C22H25IN3O4S/c1-15-19(13-31(27)21-25-17-4-2-3-5-18(17)26-21)24-11-8-20(15)28-12-16-6-9-22(10-7-16)29-14-23-30-22/h2-5,8,11,16H,6-7,9-10,12-14H2,1H3,(H,25,26)/q-1
InChIKeyFIVLOHDJQBALDH-UHFFFAOYSA-N
XLogP0.85
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.43
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(1H-benzimidazol-2-ylsulfinylmethyl)-3-methyl-4-pyridinyl]oxymethanol
CID 154535970
2-[[4-(1,4-dioxan-2-ylmethoxy)-3-methyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole
CID 59792471
2-(((4-((2-(Fluoromethyl)-1,3-dioxolan-2-yl)methoxy)-3-methylpyridin-2-yl)methyl)sulfinyl)-1h-benzimidazole sodium salt
CID 66776486
sodium;hydride;2-[[3-methyl-4-[2-(8-methyl-1,4,7,9-tetraoxaspiro[4.5]decan-8-yl)ethoxy]-2-pyridinyl]methylsulfinyl]-1H-benzimidazole
CID 173017431
2-[[3-methyl-4-[2-(1,4,8-trioxaspiro[4.5]decan-3-yl)ethoxy]-2-pyridinyl]methylsulfinyl]-1H-benzimidazole
CID 24882995
CID 67620713
CID 67620713
bis(2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-benzimidazole);sulfane
CID 87220564
2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-benzimidazole;hydrate
CID 19598444
2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole
CID 5029
sodium;2-[[4-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethoxy]-3-methyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole;hydride
CID 173017485
sodium;2-[[4-[(1-ethyl-2,6,7-trioxabicyclo[2.2.2]octan-4-yl)methoxy]-3-methyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole;hydride
CID 173017534
C18H21N3NaO3S
CID 131849629

Frequently Asked Questions

What is the IUPAC name of CID 143310474?
The IUPAC name of CID 143310474 (CID 143310474) is not available.
What is the SMILES notation for CID 143310474?
The canonical SMILES for CID 143310474 is Cc1c(OCC2CCC3(CC2)OC[I-]O3)ccnc1CS(=O)c1nc2ccccc2[nH]1.
What is the InChIKey of CID 143310474?
The InChIKey is FIVLOHDJQBALDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25IN3O4S/c1-15-19(13-31(27)21-25-17-4-2-3-5-18(17)26-21)24-11-8-20(15)28-12-16-6-9-22(10-7-16)29-14-23-30-22/h2-5,8,11,16H,6-7,9-10,12-14H2,1H3,(H,25,26)/q-1.
What are the key properties of CID 143310474?
CID 143310474 has a molecular weight of 554.43 g/mol, XLogP of 0.85, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 143310474 is sourced from PubChem (CID 143310474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).