4-amino-2-[2-(2-methoxy-5-methylsulfanylphenyl)-3H-benzimidazol-5-yl]-2-methylbutanal

C20H23N3O2S — CID 88652150

IUPAC4-amino-2-[2-(2-methoxy-5-methylsulfanylphenyl)-3H-benzimidazol-5-yl]-2-methylbutanal
SMILESCOc1ccc(SC)cc1-c1nc2ccc(C(C)(C=O)CCN)cc2[nH]1
InChIInChI=1S/C20H23N3O2S/c1-20(12-24,8-9-21)13-4-6-16-17(10-13)23-19(22-16)15-11-14(26-3)5-7-18(15)25-2/h4-7,10-12H,8-9,21H2,1-3H3,(H,22,23)
InChIKeyQJXWZSBXKMFCSO-UHFFFAOYSA-N
MW369.49 g/mol
LogP3.77
Rot. Bonds7

About 4-amino-2-[2-(2-methoxy-5-methylsulfanylphenyl)-3H-benzimidazol-5-yl]-2-methylbutanal

4-amino-2-[2-(2-methoxy-5-methylsulfanylphenyl)-3H-benzimidazol-5-yl]-2-methylbutanal (PubChem CID 88652150) has the molecular formula C20H23N3O2S and a molecular weight of 369.49 g/mol. Its IUPAC name is 4-amino-2-[2-(2-methoxy-5-methylsulfanylphenyl)-3H-benzimidazol-5-yl]-2-methylbutanal.

Molecular Properties

Compound Name4-amino-2-[2-(2-methoxy-5-methylsulfanylphenyl)-3H-benzimidazol-5-yl]-2-methylbutanal
PubChem CID88652150
Molecular FormulaC20H23N3O2S
Molecular Weight369.49 g/mol
Exact Mass369.15
IUPAC Name4-amino-2-[2-(2-methoxy-5-methylsulfanylphenyl)-3H-benzimidazol-5-yl]-2-methylbutanal
SMILESCOc1ccc(SC)cc1-c1nc2ccc(C(C)(C=O)CCN)cc2[nH]1
InChIInChI=1S/C20H23N3O2S/c1-20(12-24,8-9-21)13-4-6-16-17(10-13)23-19(22-16)15-11-14(26-3)5-7-18(15)25-2/h4-7,10-12H,8-9,21H2,1-3H3,(H,22,23)
InChIKeyQJXWZSBXKMFCSO-UHFFFAOYSA-N
XLogP3.77
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[2-(2-methoxy-5-methylsulfanylphenyl)-3H-benzimidazol-5-yl]-2-methylbutanal?
The IUPAC name of 4-amino-2-[2-(2-methoxy-5-methylsulfanylphenyl)-3H-benzimidazol-5-yl]-2-methylbutanal (CID 88652150) is 4-amino-2-[2-(2-methoxy-5-methylsulfanylphenyl)-3H-benzimidazol-5-yl]-2-methylbutanal.
What is the SMILES notation for 4-amino-2-[2-(2-methoxy-5-methylsulfanylphenyl)-3H-benzimidazol-5-yl]-2-methylbutanal?
The canonical SMILES for 4-amino-2-[2-(2-methoxy-5-methylsulfanylphenyl)-3H-benzimidazol-5-yl]-2-methylbutanal is COc1ccc(SC)cc1-c1nc2ccc(C(C)(C=O)CCN)cc2[nH]1.
What is the InChIKey of 4-amino-2-[2-(2-methoxy-5-methylsulfanylphenyl)-3H-benzimidazol-5-yl]-2-methylbutanal?
The InChIKey is QJXWZSBXKMFCSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2S/c1-20(12-24,8-9-21)13-4-6-16-17(10-13)23-19(22-16)15-11-14(26-3)5-7-18(15)25-2/h4-7,10-12H,8-9,21H2,1-3H3,(H,22,23).
What are the key properties of 4-amino-2-[2-(2-methoxy-5-methylsulfanylphenyl)-3H-benzimidazol-5-yl]-2-methylbutanal?
4-amino-2-[2-(2-methoxy-5-methylsulfanylphenyl)-3H-benzimidazol-5-yl]-2-methylbutanal has a molecular weight of 369.49 g/mol, XLogP of 3.77, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[2-(2-methoxy-5-methylsulfanylphenyl)-3H-benzimidazol-5-yl]-2-methylbutanal is sourced from PubChem (CID 88652150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).