5-[2-(1H-benzimidazol-2-yl)-3-(3-fluorophenyl)-3-oxopropanoyl]thiophene-2-sulfonyl chloride

C20H12ClFN2O4S2 — CID 91284993

IUPAC5-[2-(1H-benzimidazol-2-yl)-3-(3-fluorophenyl)-3-oxopropanoyl]thiophene-2-sulfonyl chloride
SMILESO=C(c1cccc(F)c1)C(C(=O)c1ccc(S(=O)(=O)Cl)s1)c1nc2ccccc2[nH]1
InChIInChI=1S/C20H12ClFN2O4S2/c21-30(27,28)16-9-8-15(29-16)19(26)17(18(25)11-4-3-5-12(22)10-11)20-23-13-6-1-2-7-14(13)24-20/h1-10,17H,(H,23,24)
InChIKeyPTZWPFVSNQSPRS-UHFFFAOYSA-N
MW462.91 g/mol
LogP4.54
Rot. Bonds6

About 5-[2-(1H-benzimidazol-2-yl)-3-(3-fluorophenyl)-3-oxopropanoyl]thiophene-2-sulfonyl chloride

5-[2-(1H-benzimidazol-2-yl)-3-(3-fluorophenyl)-3-oxopropanoyl]thiophene-2-sulfonyl chloride (PubChem CID 91284993) has the molecular formula C20H12ClFN2O4S2 and a molecular weight of 462.91 g/mol. Its IUPAC name is 5-[2-(1H-benzimidazol-2-yl)-3-(3-fluorophenyl)-3-oxopropanoyl]thiophene-2-sulfonyl chloride.

Molecular Properties

Compound Name5-[2-(1H-benzimidazol-2-yl)-3-(3-fluorophenyl)-3-oxopropanoyl]thiophene-2-sulfonyl chloride
PubChem CID91284993
Molecular FormulaC20H12ClFN2O4S2
Molecular Weight462.91 g/mol
Exact Mass461.99
IUPAC Name5-[2-(1H-benzimidazol-2-yl)-3-(3-fluorophenyl)-3-oxopropanoyl]thiophene-2-sulfonyl chloride
SMILESO=C(c1cccc(F)c1)C(C(=O)c1ccc(S(=O)(=O)Cl)s1)c1nc2ccccc2[nH]1
InChIInChI=1S/C20H12ClFN2O4S2/c21-30(27,28)16-9-8-15(29-16)19(26)17(18(25)11-4-3-5-12(22)10-11)20-23-13-6-1-2-7-14(13)24-20/h1-10,17H,(H,23,24)
InChIKeyPTZWPFVSNQSPRS-UHFFFAOYSA-N
XLogP4.54
TPSA96.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.91
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-(3-aminophenyl)-2-(1H-benzimidazol-2-yl)-3-(3,5-difluorophenyl)propane-1,3-dione
CID 91326259
N-(1-amino-2-oxopropyl)-3-[2-(1H-benzimidazol-2-yl)-3-(3-fluorophenyl)-3-oxopropanoyl]benzenesulfonamide
CID 91574005
2-amino-2-[3-[2-(1H-benzimidazol-2-yl)-3-(3,5-difluorophenyl)-3-oxopropanoyl]phenyl]sulfonyliminoacetic acid
CID 90853158
[1-[3-[2-(1H-benzimidazol-2-yl)-3-(3-fluorophenyl)-3-oxopropanoyl]phenyl]-1,3-dihydroxybutan-2-yl] acetate
CID 90998942
N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-3-fluorobenzamide
CID 18116392
2-(1H-benzimidazol-2-yl)-1-(3,5-difluorophenyl)-3-[3-(1H-imidazol-5-ylmethylamino)phenyl]propane-1,3-dione
CID 91220126
2-(6-benzylsulfonyl-1H-benzimidazol-2-yl)-1-(3,5-difluorophenyl)-3-phenylpropane-1,3-dione
CID 91189326
2-(6-hydroxy-1H-benzimidazol-2-yl)-1,3-bis(3-methylphenyl)propane-1,3-dione
CID 90827603
1-(3,5-difluorophenyl)-2-[6-[[hydroxy(pyridin-3-yl)methyl]amino]-1H-benzimidazol-2-yl]-3-phenylpropane-1,3-dione
CID 90711510
2-(1H-benzimidazol-2-yl)-3-oxo-3-sulfanylpropanoic acid
CID 57069961
N-[1-(1H-benzimidazol-2-yl)-2-methylbutyl]-2-chloro-4-fluorobenzamide
CID 55812514
(1S,2S)-1,2-bis(6-fluoro-1H-benzimidazol-2-yl)ethane-1,2-diol
CID 6927588

Frequently Asked Questions

What is the IUPAC name of 5-[2-(1H-benzimidazol-2-yl)-3-(3-fluorophenyl)-3-oxopropanoyl]thiophene-2-sulfonyl chloride?
The IUPAC name of 5-[2-(1H-benzimidazol-2-yl)-3-(3-fluorophenyl)-3-oxopropanoyl]thiophene-2-sulfonyl chloride (CID 91284993) is 5-[2-(1H-benzimidazol-2-yl)-3-(3-fluorophenyl)-3-oxopropanoyl]thiophene-2-sulfonyl chloride.
What is the SMILES notation for 5-[2-(1H-benzimidazol-2-yl)-3-(3-fluorophenyl)-3-oxopropanoyl]thiophene-2-sulfonyl chloride?
The canonical SMILES for 5-[2-(1H-benzimidazol-2-yl)-3-(3-fluorophenyl)-3-oxopropanoyl]thiophene-2-sulfonyl chloride is O=C(c1cccc(F)c1)C(C(=O)c1ccc(S(=O)(=O)Cl)s1)c1nc2ccccc2[nH]1.
What is the InChIKey of 5-[2-(1H-benzimidazol-2-yl)-3-(3-fluorophenyl)-3-oxopropanoyl]thiophene-2-sulfonyl chloride?
The InChIKey is PTZWPFVSNQSPRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClFN2O4S2/c21-30(27,28)16-9-8-15(29-16)19(26)17(18(25)11-4-3-5-12(22)10-11)20-23-13-6-1-2-7-14(13)24-20/h1-10,17H,(H,23,24).
What are the key properties of 5-[2-(1H-benzimidazol-2-yl)-3-(3-fluorophenyl)-3-oxopropanoyl]thiophene-2-sulfonyl chloride?
5-[2-(1H-benzimidazol-2-yl)-3-(3-fluorophenyl)-3-oxopropanoyl]thiophene-2-sulfonyl chloride has a molecular weight of 462.91 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(1H-benzimidazol-2-yl)-3-(3-fluorophenyl)-3-oxopropanoyl]thiophene-2-sulfonyl chloride is sourced from PubChem (CID 91284993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).