methyl 3-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]butanoate

C12H15N3O2S — CID 112645747

IUPACmethyl 3-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]butanoate
SMILESCOC(=O)CC(C)Sc1nc2ccc(N)cc2[nH]1
InChIInChI=1S/C12H15N3O2S/c1-7(5-11(16)17-2)18-12-14-9-4-3-8(13)6-10(9)15-12/h3-4,6-7H,5,13H2,1-2H3,(H,14,15)
InChIKeyCXKMQYLSUZTOJH-UHFFFAOYSA-N
MW265.34 g/mol
LogP2.19
Rot. Bonds4

About methyl 3-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]butanoate

methyl 3-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]butanoate (PubChem CID 112645747) has the molecular formula C12H15N3O2S and a molecular weight of 265.34 g/mol. Its IUPAC name is methyl 3-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]butanoate.

Molecular Properties

Compound Namemethyl 3-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]butanoate
PubChem CID112645747
Molecular FormulaC12H15N3O2S
Molecular Weight265.34 g/mol
Exact Mass265.09
IUPAC Namemethyl 3-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]butanoate
SMILESCOC(=O)CC(C)Sc1nc2ccc(N)cc2[nH]1
InChIInChI=1S/C12H15N3O2S/c1-7(5-11(16)17-2)18-12-14-9-4-3-8(13)6-10(9)15-12/h3-4,6-7H,5,13H2,1-2H3,(H,14,15)
InChIKeyCXKMQYLSUZTOJH-UHFFFAOYSA-N
XLogP2.19
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.34
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl N-[2-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]acetyl]carbamate
CID 115979948
methyl 3-[(6-amino-1H-benzimidazol-2-yl)methylsulfanyl]propanoate
CID 43617726
2-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]-2-cyclopropylacetic acid
CID 112645737
methyl 3-[(5-amino-2-pyridinyl)sulfanyl]butanoate
CID 61318239
methyl 2-(2-ethylsulfanyl-3H-benzimidazol-5-yl)acetate
CID 135263173
(E)-4-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]but-2-enoic acid
CID 112645743
methyl 3-(4,6-dimethylpyrimidin-2-yl)sulfanylbutanoate
CID 4992492
(1R)-1-(6-amino-1H-benzimidazol-2-yl)ethanol
CID 41455600
1-(6-amino-1H-benzimidazol-2-yl)ethanone
CID 83428502
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3H-benzimidazol-5-amine
CID 61372787
ethyl 2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]pentanoate
CID 79004757
methyl 3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-2-methylpropanoate
CID 43400753

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]butanoate?
The IUPAC name of methyl 3-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]butanoate (CID 112645747) is methyl 3-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]butanoate.
What is the SMILES notation for methyl 3-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]butanoate?
The canonical SMILES for methyl 3-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]butanoate is COC(=O)CC(C)Sc1nc2ccc(N)cc2[nH]1.
What is the InChIKey of methyl 3-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]butanoate?
The InChIKey is CXKMQYLSUZTOJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2S/c1-7(5-11(16)17-2)18-12-14-9-4-3-8(13)6-10(9)15-12/h3-4,6-7H,5,13H2,1-2H3,(H,14,15).
What are the key properties of methyl 3-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]butanoate?
methyl 3-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]butanoate has a molecular weight of 265.34 g/mol, XLogP of 2.19, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]butanoate is sourced from PubChem (CID 112645747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).