(2R)-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-2-phenylacetic acid

C17H16N2O3S — CID 6931602

IUPAC(2R)-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-2-phenylacetic acid
SMILESCCOc1ccc2nc(S[C@@H](C(=O)O)c3ccccc3)[nH]c2c1
InChIInChI=1S/C17H16N2O3S/c1-2-22-12-8-9-13-14(10-12)19-17(18-13)23-15(16(20)21)11-6-4-3-5-7-11/h3-10,15H,2H2,1H3,(H,18,19)(H,20,21)/t15-/m1/s1
InChIKeyNQKFMKPCVWNYPX-OAHLLOKOSA-N
MW328.39 g/mol
LogP3.88
Rot. Bonds6

About (2R)-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-2-phenylacetic acid

(2R)-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-2-phenylacetic acid (PubChem CID 6931602) has the molecular formula C17H16N2O3S and a molecular weight of 328.39 g/mol. Its IUPAC name is (2R)-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-2-phenylacetic acid.

Molecular Properties

Compound Name(2R)-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-2-phenylacetic acid
PubChem CID6931602
Molecular FormulaC17H16N2O3S
Molecular Weight328.39 g/mol
Exact Mass328.09
IUPAC Name(2R)-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-2-phenylacetic acid
SMILESCCOc1ccc2nc(S[C@@H](C(=O)O)c3ccccc3)[nH]c2c1
InChIInChI=1S/C17H16N2O3S/c1-2-22-12-8-9-13-14(10-12)19-17(18-13)23-15(16(20)21)11-6-4-3-5-7-11/h3-10,15H,2H2,1H3,(H,18,19)(H,20,21)/t15-/m1/s1
InChIKeyNQKFMKPCVWNYPX-OAHLLOKOSA-N
XLogP3.88
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R)-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-2-phenylacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-N-cyclopropyl-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-2-phenylacetamide
CID 41037870
3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]butan-2-one
CID 43218622
6-ethoxy-2-hydroxysulfanyl-1H-benzimidazole
CID 119085221
2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(2-phenylethyl)acetamide
CID 616694
6-ethoxy-2-ethylsulfanyl-1H-benzimidazole;hypochlorous acid
CID 159344555
6-ethoxy-2-ethylsulfanyl-1H-benzimidazole;hydrochloride
CID 5344707
methyl 3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-2-methylpropanoate
CID 43400753
2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(methylcarbamoyl)propanamide
CID 4816538
(2R)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone
CID 40511290
ethyl 4-[[(2R)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-2-phenylacetyl]amino]benzoate
CID 92644423
2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N,N-diethylacetamide
CID 4816437
(2R)-N-cyclopropyl-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]propanamide
CID 41037543

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-2-phenylacetic acid?
The IUPAC name of (2R)-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-2-phenylacetic acid (CID 6931602) is (2R)-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-2-phenylacetic acid.
What is the SMILES notation for (2R)-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-2-phenylacetic acid?
The canonical SMILES for (2R)-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-2-phenylacetic acid is CCOc1ccc2nc(S[C@@H](C(=O)O)c3ccccc3)[nH]c2c1.
What is the InChIKey of (2R)-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-2-phenylacetic acid?
The InChIKey is NQKFMKPCVWNYPX-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H16N2O3S/c1-2-22-12-8-9-13-14(10-12)19-17(18-13)23-15(16(20)21)11-6-4-3-5-7-11/h3-10,15H,2H2,1H3,(H,18,19)(H,20,21)/t15-/m1/s1.
What are the key properties of (2R)-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-2-phenylacetic acid?
(2R)-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-2-phenylacetic acid has a molecular weight of 328.39 g/mol, XLogP of 3.88, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-2-phenylacetic acid is sourced from PubChem (CID 6931602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).