ethyl 4-amino-3-[(6-methoxy-1H-benzimidazol-2-yl)sulfinylmethyl]benzoate

C18H19N3O4S — CID 14064698

IUPACethyl 4-amino-3-[(6-methoxy-1H-benzimidazol-2-yl)sulfinylmethyl]benzoate
SMILESCCOC(=O)c1ccc(N)c(CS(=O)c2nc3ccc(OC)cc3[nH]2)c1
InChIInChI=1S/C18H19N3O4S/c1-3-25-17(22)11-4-6-14(19)12(8-11)10-26(23)18-20-15-7-5-13(24-2)9-16(15)21-18/h4-9H,3,10,19H2,1-2H3,(H,20,21)
InChIKeyBYZZRNHFSCUDQS-UHFFFAOYSA-N
MW373.43 g/mol
LogP2.64
Rot. Bonds6

About ethyl 4-amino-3-[(6-methoxy-1H-benzimidazol-2-yl)sulfinylmethyl]benzoate

ethyl 4-amino-3-[(6-methoxy-1H-benzimidazol-2-yl)sulfinylmethyl]benzoate (PubChem CID 14064698) has the molecular formula C18H19N3O4S and a molecular weight of 373.43 g/mol. Its IUPAC name is ethyl 4-amino-3-[(6-methoxy-1H-benzimidazol-2-yl)sulfinylmethyl]benzoate.

Molecular Properties

Compound Nameethyl 4-amino-3-[(6-methoxy-1H-benzimidazol-2-yl)sulfinylmethyl]benzoate
PubChem CID14064698
Molecular FormulaC18H19N3O4S
Molecular Weight373.43 g/mol
Exact Mass373.11
IUPAC Nameethyl 4-amino-3-[(6-methoxy-1H-benzimidazol-2-yl)sulfinylmethyl]benzoate
SMILESCCOC(=O)c1ccc(N)c(CS(=O)c2nc3ccc(OC)cc3[nH]2)c1
InChIInChI=1S/C18H19N3O4S/c1-3-25-17(22)11-4-6-14(19)12(8-11)10-26(23)18-20-15-7-5-13(24-2)9-16(15)21-18/h4-9H,3,10,19H2,1-2H3,(H,20,21)
InChIKeyBYZZRNHFSCUDQS-UHFFFAOYSA-N
XLogP2.64
TPSA107.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(2-((5-methoxy-1H-benzo(d)imidazol-2-yl)thio)acetamido)benzoate
CID 1002773
2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(2-methylphenyl)acetamide
CID 1399896
methyl 2-({[(5-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl}amino)benzoate
CID 1289833
methyl 4-({[(5-methoxy-1H-benzimidazol-2-yl)thio]acetyl}amino)benzoate
CID 1319573
N-(2-aminophenyl)-4-((6-methoxy-1H-benzo[d]imidazol-2-ylthio)methyl)benzamide
CID 10179372
methyl 2-[[2-[(6-propoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoate
CID 137654101
2-[(5-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 1121410
N-(2,6-dimethylphenyl)-2-[(5-methoxy-1H-benzimidazol-2-yl)thio]acetamide
CID 889506
N-(4-acetylphenyl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 1131797
4-methoxy-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-3,5-dimethyl-aniline
CID 474505
ethyl 2-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoate
CID 2650072
2-(5-Methoxy-1H-benzoimidazole-2-sulfinylmethyl)-4-methyl-phenylamine
CID 14064695

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-3-[(6-methoxy-1H-benzimidazol-2-yl)sulfinylmethyl]benzoate?
The IUPAC name of ethyl 4-amino-3-[(6-methoxy-1H-benzimidazol-2-yl)sulfinylmethyl]benzoate (CID 14064698) is ethyl 4-amino-3-[(6-methoxy-1H-benzimidazol-2-yl)sulfinylmethyl]benzoate.
What is the SMILES notation for ethyl 4-amino-3-[(6-methoxy-1H-benzimidazol-2-yl)sulfinylmethyl]benzoate?
The canonical SMILES for ethyl 4-amino-3-[(6-methoxy-1H-benzimidazol-2-yl)sulfinylmethyl]benzoate is CCOC(=O)c1ccc(N)c(CS(=O)c2nc3ccc(OC)cc3[nH]2)c1.
What is the InChIKey of ethyl 4-amino-3-[(6-methoxy-1H-benzimidazol-2-yl)sulfinylmethyl]benzoate?
The InChIKey is BYZZRNHFSCUDQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4S/c1-3-25-17(22)11-4-6-14(19)12(8-11)10-26(23)18-20-15-7-5-13(24-2)9-16(15)21-18/h4-9H,3,10,19H2,1-2H3,(H,20,21).
What are the key properties of ethyl 4-amino-3-[(6-methoxy-1H-benzimidazol-2-yl)sulfinylmethyl]benzoate?
ethyl 4-amino-3-[(6-methoxy-1H-benzimidazol-2-yl)sulfinylmethyl]benzoate has a molecular weight of 373.43 g/mol, XLogP of 2.64, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-3-[(6-methoxy-1H-benzimidazol-2-yl)sulfinylmethyl]benzoate is sourced from PubChem (CID 14064698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).