[5-[[2-[2-(5-chlorothiophen-2-yl)-3H-benzimidazol-5-yl]acetyl]amino]-2-phenylphenyl]methanesulfonic acid

C26H20ClN3O4S2 — CID 174470924

IUPAC[5-[[2-[2-(5-chlorothiophen-2-yl)-3H-benzimidazol-5-yl]acetyl]amino]-2-phenylphenyl]methanesulfonic acid
SMILESO=C(Cc1ccc2nc(-c3ccc(Cl)s3)[nH]c2c1)Nc1ccc(-c2ccccc2)c(CS(=O)(=O)O)c1
InChIInChI=1S/C26H20ClN3O4S2/c27-24-11-10-23(35-24)26-29-21-9-6-16(12-22(21)30-26)13-25(31)28-19-7-8-20(17-4-2-1-3-5-17)18(14-19)15-36(32,33)34/h1-12,14H,13,15H2,(H,28,31)(H,29,30)(H,32,33,34)
InChIKeyFLFSGPLNPBUGNZ-UHFFFAOYSA-N
MW538.05 g/mol
LogP6.18
Rot. Bonds7

About [5-[[2-[2-(5-chlorothiophen-2-yl)-3H-benzimidazol-5-yl]acetyl]amino]-2-phenylphenyl]methanesulfonic acid

[5-[[2-[2-(5-chlorothiophen-2-yl)-3H-benzimidazol-5-yl]acetyl]amino]-2-phenylphenyl]methanesulfonic acid (PubChem CID 174470924) has the molecular formula C26H20ClN3O4S2 and a molecular weight of 538.05 g/mol. Its IUPAC name is [5-[[2-[2-(5-chlorothiophen-2-yl)-3H-benzimidazol-5-yl]acetyl]amino]-2-phenylphenyl]methanesulfonic acid.

Molecular Properties

Compound Name[5-[[2-[2-(5-chlorothiophen-2-yl)-3H-benzimidazol-5-yl]acetyl]amino]-2-phenylphenyl]methanesulfonic acid
PubChem CID174470924
Molecular FormulaC26H20ClN3O4S2
Molecular Weight538.05 g/mol
Exact Mass537.06
IUPAC Name[5-[[2-[2-(5-chlorothiophen-2-yl)-3H-benzimidazol-5-yl]acetyl]amino]-2-phenylphenyl]methanesulfonic acid
SMILESO=C(Cc1ccc2nc(-c3ccc(Cl)s3)[nH]c2c1)Nc1ccc(-c2ccccc2)c(CS(=O)(=O)O)c1
InChIInChI=1S/C26H20ClN3O4S2/c27-24-11-10-23(35-24)26-29-21-9-6-16(12-22(21)30-26)13-25(31)28-19-7-8-20(17-4-2-1-3-5-17)18(14-19)15-36(32,33)34/h1-12,14H,13,15H2,(H,28,31)(H,29,30)(H,32,33,34)
InChIKeyFLFSGPLNPBUGNZ-UHFFFAOYSA-N
XLogP6.18
TPSA112.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.05
LogP ≤ 56.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-phenyl-N-[2-[4-[6-[(2-phenylacetyl)amino]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]acetamide
CID 3106744
N-[2-(2,6-dichlorophenyl)-3H-benzimidazol-5-yl]-2-phenylacetamide
CID 25066173
1-[2-[5-(3-chlorophenyl)thiophen-2-yl]-3H-benzimidazol-5-yl]-2-hydroxyethanone
CID 153264729
4-[(2-phenylacetyl)amino]-N-[4-[6-[[4-[(2-phenylacetyl)amino]benzoyl]amino]-1H-benzimidazol-2-yl]phenyl]benzamide
CID 2832124
N-tert-butyl-2-(2-phenyl-3H-benzimidazol-5-yl)acetamide
CID 110773431
N-(4-chlorophenyl)-3-[(2-phenyl-3H-benzimidazol-5-yl)sulfonylamino]propanamide
CID 46273821
2-(2-ethyl-3H-benzimidazol-5-yl)-N-phenylacetamide
CID 110772765
2-(5-chlorothiophen-2-yl)-N-[2-[4-[2-(trifluoromethyl)phenoxy]phenyl]-3H-benzimidazol-5-yl]acetamide
CID 67541722
2-[[2-(5-chlorothiophen-2-yl)-3H-benzimidazol-5-yl]oxy]-N-[4-(2-oxopyrazin-1-yl)phenyl]acetamide
CID 68820024
2-(1H-imidazol-5-yl)-N-[3-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]phenyl]acetamide
CID 44530736
N-[4-[5-(1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]-2-(1H-imidazol-5-yl)acetamide
CID 44530730
2-[2-(2-fluorophenyl)-3H-benzimidazol-5-yl]acetic acid
CID 82141996

Frequently Asked Questions

What is the IUPAC name of [5-[[2-[2-(5-chlorothiophen-2-yl)-3H-benzimidazol-5-yl]acetyl]amino]-2-phenylphenyl]methanesulfonic acid?
The IUPAC name of [5-[[2-[2-(5-chlorothiophen-2-yl)-3H-benzimidazol-5-yl]acetyl]amino]-2-phenylphenyl]methanesulfonic acid (CID 174470924) is [5-[[2-[2-(5-chlorothiophen-2-yl)-3H-benzimidazol-5-yl]acetyl]amino]-2-phenylphenyl]methanesulfonic acid.
What is the SMILES notation for [5-[[2-[2-(5-chlorothiophen-2-yl)-3H-benzimidazol-5-yl]acetyl]amino]-2-phenylphenyl]methanesulfonic acid?
The canonical SMILES for [5-[[2-[2-(5-chlorothiophen-2-yl)-3H-benzimidazol-5-yl]acetyl]amino]-2-phenylphenyl]methanesulfonic acid is O=C(Cc1ccc2nc(-c3ccc(Cl)s3)[nH]c2c1)Nc1ccc(-c2ccccc2)c(CS(=O)(=O)O)c1.
What is the InChIKey of [5-[[2-[2-(5-chlorothiophen-2-yl)-3H-benzimidazol-5-yl]acetyl]amino]-2-phenylphenyl]methanesulfonic acid?
The InChIKey is FLFSGPLNPBUGNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClN3O4S2/c27-24-11-10-23(35-24)26-29-21-9-6-16(12-22(21)30-26)13-25(31)28-19-7-8-20(17-4-2-1-3-5-17)18(14-19)15-36(32,33)34/h1-12,14H,13,15H2,(H,28,31)(H,29,30)(H,32,33,34).
What are the key properties of [5-[[2-[2-(5-chlorothiophen-2-yl)-3H-benzimidazol-5-yl]acetyl]amino]-2-phenylphenyl]methanesulfonic acid?
[5-[[2-[2-(5-chlorothiophen-2-yl)-3H-benzimidazol-5-yl]acetyl]amino]-2-phenylphenyl]methanesulfonic acid has a molecular weight of 538.05 g/mol, XLogP of 6.18, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[2-[2-(5-chlorothiophen-2-yl)-3H-benzimidazol-5-yl]acetyl]amino]-2-phenylphenyl]methanesulfonic acid is sourced from PubChem (CID 174470924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).