methyl 2-[[2-[[6-(dimethylamino)-1H-benzimidazol-2-yl]sulfanyl]acetyl]amino]benzoate

C19H20N4O3S — CID 135223492

IUPACmethyl 2-[[2-[[6-(dimethylamino)-1H-benzimidazol-2-yl]sulfanyl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CSc1nc2ccc(N(C)C)cc2[nH]1
InChIInChI=1S/C19H20N4O3S/c1-23(2)12-8-9-15-16(10-12)22-19(21-15)27-11-17(24)20-14-7-5-4-6-13(14)18(25)26-3/h4-10H,11H2,1-3H3,(H,20,24)(H,21,22)
InChIKeyJWXXOMREZHTFQC-UHFFFAOYSA-N
MW384.46 g/mol
LogP3.15
Rot. Bonds6

About methyl 2-[[2-[[6-(dimethylamino)-1H-benzimidazol-2-yl]sulfanyl]acetyl]amino]benzoate

methyl 2-[[2-[[6-(dimethylamino)-1H-benzimidazol-2-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 135223492) has the molecular formula C19H20N4O3S and a molecular weight of 384.46 g/mol. Its IUPAC name is methyl 2-[[2-[[6-(dimethylamino)-1H-benzimidazol-2-yl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-[[6-(dimethylamino)-1H-benzimidazol-2-yl]sulfanyl]acetyl]amino]benzoate
PubChem CID135223492
Molecular FormulaC19H20N4O3S
Molecular Weight384.46 g/mol
Exact Mass384.13
IUPAC Namemethyl 2-[[2-[[6-(dimethylamino)-1H-benzimidazol-2-yl]sulfanyl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CSc1nc2ccc(N(C)C)cc2[nH]1
InChIInChI=1S/C19H20N4O3S/c1-23(2)12-8-9-15-16(10-12)22-19(21-15)27-11-17(24)20-14-7-5-4-6-13(14)18(25)26-3/h4-10H,11H2,1-3H3,(H,20,24)(H,21,22)
InChIKeyJWXXOMREZHTFQC-UHFFFAOYSA-N
XLogP3.15
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[[6-(dimethylamino)-1H-benzimidazol-2-yl]sulfanyl]acetyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-[[6-(dimethylamino)-1H-benzimidazol-2-yl]sulfanyl]acetyl]amino]benzoate (CID 135223492) is methyl 2-[[2-[[6-(dimethylamino)-1H-benzimidazol-2-yl]sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-[[6-(dimethylamino)-1H-benzimidazol-2-yl]sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-[[6-(dimethylamino)-1H-benzimidazol-2-yl]sulfanyl]acetyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)CSc1nc2ccc(N(C)C)cc2[nH]1.
What is the InChIKey of methyl 2-[[2-[[6-(dimethylamino)-1H-benzimidazol-2-yl]sulfanyl]acetyl]amino]benzoate?
The InChIKey is JWXXOMREZHTFQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3S/c1-23(2)12-8-9-15-16(10-12)22-19(21-15)27-11-17(24)20-14-7-5-4-6-13(14)18(25)26-3/h4-10H,11H2,1-3H3,(H,20,24)(H,21,22).
What are the key properties of methyl 2-[[2-[[6-(dimethylamino)-1H-benzimidazol-2-yl]sulfanyl]acetyl]amino]benzoate?
methyl 2-[[2-[[6-(dimethylamino)-1H-benzimidazol-2-yl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 384.46 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[[6-(dimethylamino)-1H-benzimidazol-2-yl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 135223492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).