(E)-4-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]but-2-enoic acid

C11H11N3O2S — CID 112645743

IUPAC(E)-4-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]but-2-enoic acid
SMILESNc1ccc2nc(SC/C=C/C(=O)O)[nH]c2c1
InChIInChI=1S/C11H11N3O2S/c12-7-3-4-8-9(6-7)14-11(13-8)17-5-1-2-10(15)16/h1-4,6H,5,12H2,(H,13,14)(H,15,16)/b2-1+
InChIKeyQSJNDLXUCSBUGF-OWOJBTEDSA-N
MW249.30 g/mol
LogP1.88
Rot. Bonds4

About (E)-4-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]but-2-enoic acid

(E)-4-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]but-2-enoic acid (PubChem CID 112645743) has the molecular formula C11H11N3O2S and a molecular weight of 249.30 g/mol. Its IUPAC name is (E)-4-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]but-2-enoic acid
PubChem CID112645743
Molecular FormulaC11H11N3O2S
Molecular Weight249.30 g/mol
Exact Mass249.06
IUPAC Name(E)-4-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]but-2-enoic acid
SMILESNc1ccc2nc(SC/C=C/C(=O)O)[nH]c2c1
InChIInChI=1S/C11H11N3O2S/c12-7-3-4-8-9(6-7)14-11(13-8)17-5-1-2-10(15)16/h1-4,6H,5,12H2,(H,13,14)(H,15,16)/b2-1+
InChIKeyQSJNDLXUCSBUGF-OWOJBTEDSA-N
XLogP1.88
TPSA92.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.30
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-prop-2-enylsulfanyl-3H-benzimidazol-5-amine
CID 84617420
4-[(6-amino-1H-benzimidazol-2-yl)sulfanylmethyl]pyrimidine-5-carboxylic acid
CID 102973863
5-[(6-amino-1H-benzimidazol-2-yl)sulfanylmethyl]furan-3-carboxylic acid
CID 115979892
2-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]-2-cyclopropylacetic acid
CID 112645737
2-(3,3-dimethylbutylsulfanyl)-3H-benzimidazol-5-amine
CID 54958043
2-(3,3,3-trifluoropropylsulfanyl)-3H-benzimidazol-5-amine
CID 64566971
ethyl N-[2-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]acetyl]carbamate
CID 115979948
1-[2-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]acetyl]pyrrolidin-2-one
CID 115979938
2-pent-3-ynylsulfanyl-3H-benzimidazol-5-amine
CID 104808127
2-(pyrazin-2-ylmethylsulfanyl)-3H-benzimidazol-5-amine
CID 112645835
2-[2-(diethylamino)ethylsulfanyl]-3H-benzimidazol-5-amine
CID 61358076
2-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone
CID 115979905

Frequently Asked Questions

What is the IUPAC name of (E)-4-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]but-2-enoic acid?
The IUPAC name of (E)-4-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]but-2-enoic acid (CID 112645743) is (E)-4-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]but-2-enoic acid.
What is the SMILES notation for (E)-4-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]but-2-enoic acid?
The canonical SMILES for (E)-4-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]but-2-enoic acid is Nc1ccc2nc(SC/C=C/C(=O)O)[nH]c2c1.
What is the InChIKey of (E)-4-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]but-2-enoic acid?
The InChIKey is QSJNDLXUCSBUGF-OWOJBTEDSA-N. The full InChI is InChI=1S/C11H11N3O2S/c12-7-3-4-8-9(6-7)14-11(13-8)17-5-1-2-10(15)16/h1-4,6H,5,12H2,(H,13,14)(H,15,16)/b2-1+.
What are the key properties of (E)-4-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]but-2-enoic acid?
(E)-4-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]but-2-enoic acid has a molecular weight of 249.30 g/mol, XLogP of 1.88, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]but-2-enoic acid is sourced from PubChem (CID 112645743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).