1-benzothiophen-3-ylmethyl 3-benzamidobutanoate

C20H19NO3S — CID 55885353

IUPAC1-benzothiophen-3-ylmethyl 3-benzamidobutanoate
SMILESCC(CC(=O)OCc1csc2ccccc12)NC(=O)c1ccccc1
InChIInChI=1S/C20H19NO3S/c1-14(21-20(23)15-7-3-2-4-8-15)11-19(22)24-12-16-13-25-18-10-6-5-9-17(16)18/h2-10,13-14H,11-12H2,1H3,(H,21,23)
InChIKeyLSDAEZURFWTRPE-UHFFFAOYSA-N
MW353.44 g/mol
LogP4.15
Rot. Bonds6

About 1-benzothiophen-3-ylmethyl 3-benzamidobutanoate

1-benzothiophen-3-ylmethyl 3-benzamidobutanoate (PubChem CID 55885353) has the molecular formula C20H19NO3S and a molecular weight of 353.44 g/mol. Its IUPAC name is 1-benzothiophen-3-ylmethyl 3-benzamidobutanoate.

Molecular Properties

Compound Name1-benzothiophen-3-ylmethyl 3-benzamidobutanoate
PubChem CID55885353
Molecular FormulaC20H19NO3S
Molecular Weight353.44 g/mol
Exact Mass353.11
IUPAC Name1-benzothiophen-3-ylmethyl 3-benzamidobutanoate
SMILESCC(CC(=O)OCc1csc2ccccc12)NC(=O)c1ccccc1
InChIInChI=1S/C20H19NO3S/c1-14(21-20(23)15-7-3-2-4-8-15)11-19(22)24-12-16-13-25-18-10-6-5-9-17(16)18/h2-10,13-14H,11-12H2,1H3,(H,21,23)
InChIKeyLSDAEZURFWTRPE-UHFFFAOYSA-N
XLogP4.15
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-benzothiophen-3-ylmethyl 4-oxo-4-phenylbutanoate
CID 55885743
1-benzothiophen-3-ylmethyl 4-methylpentanoate
CID 55885356
methyl 3-benzamidobutanoate
CID 10857046
1,3-benzothiazol-2-ylmethyl 3-benzamidobutanoate
CID 46819687
2-oxopropyl 3-benzamidobutanoate
CID 46819800
N-[1-[2-(1-benzothiophen-3-yl)ethylamino]-3-methyl-1-oxopentan-2-yl]benzamide
CID 112837070
N-(4-amino-4-oxobutan-2-yl)benzamide
CID 47112685
[2-(furan-2-yl)-1,3-thiazol-4-yl]methyl 3-benzamidobutanoate
CID 55529422
1-benzothiophen-3-ylmethyl 2-[(3,4-dimethoxybenzoyl)amino]acetate
CID 55885872
1-benzothiophen-3-ylmethyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
CID 55884820
3,3,3-trichloropropyl 3-benzamidobutanoate
CID 54402612
(E)-2,3-bis[(2S)-2-benzamidopropyl]but-2-enedioic acid
CID 126482935

Frequently Asked Questions

What is the IUPAC name of 1-benzothiophen-3-ylmethyl 3-benzamidobutanoate?
The IUPAC name of 1-benzothiophen-3-ylmethyl 3-benzamidobutanoate (CID 55885353) is 1-benzothiophen-3-ylmethyl 3-benzamidobutanoate.
What is the SMILES notation for 1-benzothiophen-3-ylmethyl 3-benzamidobutanoate?
The canonical SMILES for 1-benzothiophen-3-ylmethyl 3-benzamidobutanoate is CC(CC(=O)OCc1csc2ccccc12)NC(=O)c1ccccc1.
What is the InChIKey of 1-benzothiophen-3-ylmethyl 3-benzamidobutanoate?
The InChIKey is LSDAEZURFWTRPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO3S/c1-14(21-20(23)15-7-3-2-4-8-15)11-19(22)24-12-16-13-25-18-10-6-5-9-17(16)18/h2-10,13-14H,11-12H2,1H3,(H,21,23).
What are the key properties of 1-benzothiophen-3-ylmethyl 3-benzamidobutanoate?
1-benzothiophen-3-ylmethyl 3-benzamidobutanoate has a molecular weight of 353.44 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzothiophen-3-ylmethyl 3-benzamidobutanoate is sourced from PubChem (CID 55885353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).