2-amino-3-(1H-benzimidazol-2-ylsulfinylmethyl)-4-methylbenzoic acid

C16H15N3O3S — CID 70232656

IUPAC2-amino-3-(1H-benzimidazol-2-ylsulfinylmethyl)-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)c(N)c1CS(=O)c1nc2ccccc2[nH]1
InChIInChI=1S/C16H15N3O3S/c1-9-6-7-10(15(20)21)14(17)11(9)8-23(22)16-18-12-4-2-3-5-13(12)19-16/h2-7H,8,17H2,1H3,(H,18,19)(H,20,21)
InChIKeyOPQRVAJJIYKSFT-UHFFFAOYSA-N
MW329.38 g/mol
LogP2.46
Rot. Bonds4

About 2-amino-3-(1H-benzimidazol-2-ylsulfinylmethyl)-4-methylbenzoic acid

2-amino-3-(1H-benzimidazol-2-ylsulfinylmethyl)-4-methylbenzoic acid (PubChem CID 70232656) has the molecular formula C16H15N3O3S and a molecular weight of 329.38 g/mol. Its IUPAC name is 2-amino-3-(1H-benzimidazol-2-ylsulfinylmethyl)-4-methylbenzoic acid.

Molecular Properties

Compound Name2-amino-3-(1H-benzimidazol-2-ylsulfinylmethyl)-4-methylbenzoic acid
PubChem CID70232656
Molecular FormulaC16H15N3O3S
Molecular Weight329.38 g/mol
Exact Mass329.08
IUPAC Name2-amino-3-(1H-benzimidazol-2-ylsulfinylmethyl)-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)c(N)c1CS(=O)c1nc2ccccc2[nH]1
InChIInChI=1S/C16H15N3O3S/c1-9-6-7-10(15(20)21)14(17)11(9)8-23(22)16-18-12-4-2-3-5-13(12)19-16/h2-7H,8,17H2,1H3,(H,18,19)(H,20,21)
InChIKeyOPQRVAJJIYKSFT-UHFFFAOYSA-N
XLogP2.46
TPSA109.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(1H-benzimidazol-2-ylsulfinylmethyl)-3,6-dimethylaniline;hydrate
CID 22394066
2-(1H-benzimidazol-2-ylsulfinylmethyl)-3,4,5-trimethylaniline;hydrate
CID 87999037
2-(1H-benzimidazol-2-ylsulfinylmethyl)-4,6-dimethylaniline
CID 14064700
2-(1H-benzimidazol-2-ylsulfinylmethyl)-4-chloro-6-methylaniline
CID 14064701
2-[(4-methylfuran-3-yl)methylsulfinyl]-1H-benzimidazole
CID 67700268
2-[(5-methyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole
CID 70405457
5-(1H-benzimidazol-2-ylsulfinylmethyl)pyridin-2-amine;hydrate
CID 22394087
2-[(4-methoxy-5-methyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole
CID 163684206
1H-benzimidazole-2-sulfinate
CID 23000784
2-[[4-(difluoromethoxy)-3,5-dimethyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole
CID 70279879
2-[(5-methyl-4-phenylmethoxy-2-pyridinyl)methylsulfinyl]-1H-benzimidazole
CID 70481786
[2-(1H-benzimidazol-2-ylsulfinylmethyl)-3-methyl-4-pyridinyl]oxymethanol
CID 154535970

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(1H-benzimidazol-2-ylsulfinylmethyl)-4-methylbenzoic acid?
The IUPAC name of 2-amino-3-(1H-benzimidazol-2-ylsulfinylmethyl)-4-methylbenzoic acid (CID 70232656) is 2-amino-3-(1H-benzimidazol-2-ylsulfinylmethyl)-4-methylbenzoic acid.
What is the SMILES notation for 2-amino-3-(1H-benzimidazol-2-ylsulfinylmethyl)-4-methylbenzoic acid?
The canonical SMILES for 2-amino-3-(1H-benzimidazol-2-ylsulfinylmethyl)-4-methylbenzoic acid is Cc1ccc(C(=O)O)c(N)c1CS(=O)c1nc2ccccc2[nH]1.
What is the InChIKey of 2-amino-3-(1H-benzimidazol-2-ylsulfinylmethyl)-4-methylbenzoic acid?
The InChIKey is OPQRVAJJIYKSFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O3S/c1-9-6-7-10(15(20)21)14(17)11(9)8-23(22)16-18-12-4-2-3-5-13(12)19-16/h2-7H,8,17H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 2-amino-3-(1H-benzimidazol-2-ylsulfinylmethyl)-4-methylbenzoic acid?
2-amino-3-(1H-benzimidazol-2-ylsulfinylmethyl)-4-methylbenzoic acid has a molecular weight of 329.38 g/mol, XLogP of 2.46, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(1H-benzimidazol-2-ylsulfinylmethyl)-4-methylbenzoic acid is sourced from PubChem (CID 70232656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).