1-benzothiophen-3-ylmethyl 2-(2-amino-2-oxoethyl)sulfanylbenzoate

C18H15NO3S2 — CID 55886538

IUPAC1-benzothiophen-3-ylmethyl 2-(2-amino-2-oxoethyl)sulfanylbenzoate
SMILESNC(=O)CSc1ccccc1C(=O)OCc1csc2ccccc12
InChIInChI=1S/C18H15NO3S2/c19-17(20)11-24-16-8-4-2-6-14(16)18(21)22-9-12-10-23-15-7-3-1-5-13(12)15/h1-8,10H,9,11H2,(H2,19,20)
InChIKeyBQBMZDINVKKLDK-UHFFFAOYSA-N
MW357.46 g/mol
LogP3.84
Rot. Bonds6

About 1-benzothiophen-3-ylmethyl 2-(2-amino-2-oxoethyl)sulfanylbenzoate

1-benzothiophen-3-ylmethyl 2-(2-amino-2-oxoethyl)sulfanylbenzoate (PubChem CID 55886538) has the molecular formula C18H15NO3S2 and a molecular weight of 357.46 g/mol. Its IUPAC name is 1-benzothiophen-3-ylmethyl 2-(2-amino-2-oxoethyl)sulfanylbenzoate.

Molecular Properties

Compound Name1-benzothiophen-3-ylmethyl 2-(2-amino-2-oxoethyl)sulfanylbenzoate
PubChem CID55886538
Molecular FormulaC18H15NO3S2
Molecular Weight357.46 g/mol
Exact Mass357.05
IUPAC Name1-benzothiophen-3-ylmethyl 2-(2-amino-2-oxoethyl)sulfanylbenzoate
SMILESNC(=O)CSc1ccccc1C(=O)OCc1csc2ccccc12
InChIInChI=1S/C18H15NO3S2/c19-17(20)11-24-16-8-4-2-6-14(16)18(21)22-9-12-10-23-15-7-3-1-5-13(12)15/h1-8,10H,9,11H2,(H2,19,20)
InChIKeyBQBMZDINVKKLDK-UHFFFAOYSA-N
XLogP3.84
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.46
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-benzothiophen-3-ylmethyl 3-amino-2-chlorobenzoate
CID 115936111
[4-(trifluoromethyl)phenyl]methyl 2-(2-amino-2-oxoethyl)sulfanylbenzoate
CID 9478432
butyl 2-(2-amino-2-oxoethyl)sulfanylbenzoate
CID 35718930
ethyl 3-[[2-(2-amino-2-oxoethyl)sulfanylbenzoyl]oxymethyl]-1-benzofuran-2-carboxylate
CID 9478350
(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 2-(2-amino-2-oxoethyl)sulfanylbenzoate
CID 36985620
1-benzothiophen-3-ylmethyl 5-methylfuran-2-carboxylate
CID 55886136
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-(2-amino-2-oxoethyl)sulfanylbenzoate
CID 9478384
1-benzothiophen-3-ylmethyl 4-methylpentanoate
CID 55885356
(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 2-(2-amino-2-oxoethyl)sulfanylbenzoate
CID 9478446
1-benzothiophen-3-ylmethyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 55884557
1-benzothiophen-3-ylmethyl 4-amino-3-methylbenzoate
CID 63737772
(3-acetyl-2,4,6-trimethylphenyl)methyl 2-(2-amino-2-oxoethyl)sulfanylbenzoate
CID 55443020

Frequently Asked Questions

What is the IUPAC name of 1-benzothiophen-3-ylmethyl 2-(2-amino-2-oxoethyl)sulfanylbenzoate?
The IUPAC name of 1-benzothiophen-3-ylmethyl 2-(2-amino-2-oxoethyl)sulfanylbenzoate (CID 55886538) is 1-benzothiophen-3-ylmethyl 2-(2-amino-2-oxoethyl)sulfanylbenzoate.
What is the SMILES notation for 1-benzothiophen-3-ylmethyl 2-(2-amino-2-oxoethyl)sulfanylbenzoate?
The canonical SMILES for 1-benzothiophen-3-ylmethyl 2-(2-amino-2-oxoethyl)sulfanylbenzoate is NC(=O)CSc1ccccc1C(=O)OCc1csc2ccccc12.
What is the InChIKey of 1-benzothiophen-3-ylmethyl 2-(2-amino-2-oxoethyl)sulfanylbenzoate?
The InChIKey is BQBMZDINVKKLDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO3S2/c19-17(20)11-24-16-8-4-2-6-14(16)18(21)22-9-12-10-23-15-7-3-1-5-13(12)15/h1-8,10H,9,11H2,(H2,19,20).
What are the key properties of 1-benzothiophen-3-ylmethyl 2-(2-amino-2-oxoethyl)sulfanylbenzoate?
1-benzothiophen-3-ylmethyl 2-(2-amino-2-oxoethyl)sulfanylbenzoate has a molecular weight of 357.46 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzothiophen-3-ylmethyl 2-(2-amino-2-oxoethyl)sulfanylbenzoate is sourced from PubChem (CID 55886538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).