methyl 2-[(4-carbamoyl-1H-benzimidazol-2-yl)sulfanyl]-2-(4-methoxyphenyl)acetate

C18H17N3O4S — CID 25109234

IUPACmethyl 2-[(4-carbamoyl-1H-benzimidazol-2-yl)sulfanyl]-2-(4-methoxyphenyl)acetate
SMILESCOC(=O)C(Sc1nc2c(C(N)=O)cccc2[nH]1)c1ccc(OC)cc1
InChIInChI=1S/C18H17N3O4S/c1-24-11-8-6-10(7-9-11)15(17(23)25-2)26-18-20-13-5-3-4-12(16(19)22)14(13)21-18/h3-9,15H,1-2H3,(H2,19,22)(H,20,21)
InChIKeyNLRJPTWPXHSARW-UHFFFAOYSA-N
MW371.42 g/mol
LogP2.68
Rot. Bonds6

About methyl 2-[(4-carbamoyl-1H-benzimidazol-2-yl)sulfanyl]-2-(4-methoxyphenyl)acetate

methyl 2-[(4-carbamoyl-1H-benzimidazol-2-yl)sulfanyl]-2-(4-methoxyphenyl)acetate (PubChem CID 25109234) has the molecular formula C18H17N3O4S and a molecular weight of 371.42 g/mol. Its IUPAC name is methyl 2-[(4-carbamoyl-1H-benzimidazol-2-yl)sulfanyl]-2-(4-methoxyphenyl)acetate.

Molecular Properties

Compound Namemethyl 2-[(4-carbamoyl-1H-benzimidazol-2-yl)sulfanyl]-2-(4-methoxyphenyl)acetate
PubChem CID25109234
Molecular FormulaC18H17N3O4S
Molecular Weight371.42 g/mol
Exact Mass371.09
IUPAC Namemethyl 2-[(4-carbamoyl-1H-benzimidazol-2-yl)sulfanyl]-2-(4-methoxyphenyl)acetate
SMILESCOC(=O)C(Sc1nc2c(C(N)=O)cccc2[nH]1)c1ccc(OC)cc1
InChIInChI=1S/C18H17N3O4S/c1-24-11-8-6-10(7-9-11)15(17(23)25-2)26-18-20-13-5-3-4-12(16(19)22)14(13)21-18/h3-9,15H,1-2H3,(H2,19,22)(H,20,21)
InChIKeyNLRJPTWPXHSARW-UHFFFAOYSA-N
XLogP2.68
TPSA107.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-carbamoyl-1H-benzimidazol-2-yl)sulfanyl]-2-(4-methoxyphenyl)acetate?
The IUPAC name of methyl 2-[(4-carbamoyl-1H-benzimidazol-2-yl)sulfanyl]-2-(4-methoxyphenyl)acetate (CID 25109234) is methyl 2-[(4-carbamoyl-1H-benzimidazol-2-yl)sulfanyl]-2-(4-methoxyphenyl)acetate.
What is the SMILES notation for methyl 2-[(4-carbamoyl-1H-benzimidazol-2-yl)sulfanyl]-2-(4-methoxyphenyl)acetate?
The canonical SMILES for methyl 2-[(4-carbamoyl-1H-benzimidazol-2-yl)sulfanyl]-2-(4-methoxyphenyl)acetate is COC(=O)C(Sc1nc2c(C(N)=O)cccc2[nH]1)c1ccc(OC)cc1.
What is the InChIKey of methyl 2-[(4-carbamoyl-1H-benzimidazol-2-yl)sulfanyl]-2-(4-methoxyphenyl)acetate?
The InChIKey is NLRJPTWPXHSARW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O4S/c1-24-11-8-6-10(7-9-11)15(17(23)25-2)26-18-20-13-5-3-4-12(16(19)22)14(13)21-18/h3-9,15H,1-2H3,(H2,19,22)(H,20,21).
What are the key properties of methyl 2-[(4-carbamoyl-1H-benzimidazol-2-yl)sulfanyl]-2-(4-methoxyphenyl)acetate?
methyl 2-[(4-carbamoyl-1H-benzimidazol-2-yl)sulfanyl]-2-(4-methoxyphenyl)acetate has a molecular weight of 371.42 g/mol, XLogP of 2.68, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-carbamoyl-1H-benzimidazol-2-yl)sulfanyl]-2-(4-methoxyphenyl)acetate is sourced from PubChem (CID 25109234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).