2-[2-[(1-thiophen-2-ylsulfonylpiperidin-3-yl)methylsulfanyl]benzimidazol-1-yl]acetic acid

C19H21N3O4S3 — CID 69316236

IUPAC2-[2-[(1-thiophen-2-ylsulfonylpiperidin-3-yl)methylsulfanyl]benzimidazol-1-yl]acetic acid
SMILESO=C(O)Cn1c(SCC2CCCN(S(=O)(=O)c3cccs3)C2)nc2ccccc21
InChIInChI=1S/C19H21N3O4S3/c23-17(24)12-22-16-7-2-1-6-15(16)20-19(22)28-13-14-5-3-9-21(11-14)29(25,26)18-8-4-10-27-18/h1-2,4,6-8,10,14H,3,5,9,11-13H2,(H,23,24)
InChIKeyUMMOGEKSCYETBT-UHFFFAOYSA-N
MW451.60 g/mol
LogP3.38
Rot. Bonds7

About 2-[2-[(1-thiophen-2-ylsulfonylpiperidin-3-yl)methylsulfanyl]benzimidazol-1-yl]acetic acid

2-[2-[(1-thiophen-2-ylsulfonylpiperidin-3-yl)methylsulfanyl]benzimidazol-1-yl]acetic acid (PubChem CID 69316236) has the molecular formula C19H21N3O4S3 and a molecular weight of 451.60 g/mol. Its IUPAC name is 2-[2-[(1-thiophen-2-ylsulfonylpiperidin-3-yl)methylsulfanyl]benzimidazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(1-thiophen-2-ylsulfonylpiperidin-3-yl)methylsulfanyl]benzimidazol-1-yl]acetic acid
PubChem CID69316236
Molecular FormulaC19H21N3O4S3
Molecular Weight451.60 g/mol
Exact Mass451.07
IUPAC Name2-[2-[(1-thiophen-2-ylsulfonylpiperidin-3-yl)methylsulfanyl]benzimidazol-1-yl]acetic acid
SMILESO=C(O)Cn1c(SCC2CCCN(S(=O)(=O)c3cccs3)C2)nc2ccccc21
InChIInChI=1S/C19H21N3O4S3/c23-17(24)12-22-16-7-2-1-6-15(16)20-19(22)28-13-14-5-3-9-21(11-14)29(25,26)18-8-4-10-27-18/h1-2,4,6-8,10,14H,3,5,9,11-13H2,(H,23,24)
InChIKeyUMMOGEKSCYETBT-UHFFFAOYSA-N
XLogP3.38
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.60
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[2-[[1-(3-chlorobenzoyl)piperidin-3-yl]methylsulfanyl]benzimidazol-1-yl]acetic acid
CID 11633638
2-[2-(piperidin-3-ylmethylsulfanyl)benzimidazol-1-yl]acetic acid;hydrochloride
CID 69316959
3-(phenoxymethyl)-1-thiophen-2-ylsulfonylpiperidine
CID 110410428
1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 1-thiophen-2-ylsulfonylpiperidine-3-carboxylate
CID 55414432
(3R)-1-thiophen-2-ylsulfonylpiperidine-3-carbonyl chloride
CID 42261450
2-(2-propylsulfanylbenzimidazol-1-yl)acetic acid
CID 2772432
N-benzyl-N-phenyl-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 46616248
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[(3S)-1-thiophen-2-ylsulfonylpiperidin-3-yl]methanone
CID 41273997
[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[(3S)-1-thiophen-2-ylsulfonylpiperidin-3-yl]methanone
CID 31792685
3-[(4-methylphenoxy)methyl]-1-thiophen-2-ylsulfonylpiperidine
CID 110638586
N-phenyl-N-prop-2-enyl-2-(1-thiophen-2-ylsulfonylbenzimidazol-2-yl)sulfanylacetamide
CID 23851158
(3S)-N-methyl-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 92802328

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1-thiophen-2-ylsulfonylpiperidin-3-yl)methylsulfanyl]benzimidazol-1-yl]acetic acid?
The IUPAC name of 2-[2-[(1-thiophen-2-ylsulfonylpiperidin-3-yl)methylsulfanyl]benzimidazol-1-yl]acetic acid (CID 69316236) is 2-[2-[(1-thiophen-2-ylsulfonylpiperidin-3-yl)methylsulfanyl]benzimidazol-1-yl]acetic acid.
What is the SMILES notation for 2-[2-[(1-thiophen-2-ylsulfonylpiperidin-3-yl)methylsulfanyl]benzimidazol-1-yl]acetic acid?
The canonical SMILES for 2-[2-[(1-thiophen-2-ylsulfonylpiperidin-3-yl)methylsulfanyl]benzimidazol-1-yl]acetic acid is O=C(O)Cn1c(SCC2CCCN(S(=O)(=O)c3cccs3)C2)nc2ccccc21.
What is the InChIKey of 2-[2-[(1-thiophen-2-ylsulfonylpiperidin-3-yl)methylsulfanyl]benzimidazol-1-yl]acetic acid?
The InChIKey is UMMOGEKSCYETBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O4S3/c23-17(24)12-22-16-7-2-1-6-15(16)20-19(22)28-13-14-5-3-9-21(11-14)29(25,26)18-8-4-10-27-18/h1-2,4,6-8,10,14H,3,5,9,11-13H2,(H,23,24).
What are the key properties of 2-[2-[(1-thiophen-2-ylsulfonylpiperidin-3-yl)methylsulfanyl]benzimidazol-1-yl]acetic acid?
2-[2-[(1-thiophen-2-ylsulfonylpiperidin-3-yl)methylsulfanyl]benzimidazol-1-yl]acetic acid has a molecular weight of 451.60 g/mol, XLogP of 3.38, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1-thiophen-2-ylsulfonylpiperidin-3-yl)methylsulfanyl]benzimidazol-1-yl]acetic acid is sourced from PubChem (CID 69316236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).