methyl 4-[2-(1-benzothiophen-3-yl)ethylcarbamoyl]benzoate

C19H17NO3S — CID 87005569

IUPACmethyl 4-[2-(1-benzothiophen-3-yl)ethylcarbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)NCCc2csc3ccccc23)cc1
InChIInChI=1S/C19H17NO3S/c1-23-19(22)14-8-6-13(7-9-14)18(21)20-11-10-15-12-24-17-5-3-2-4-16(15)17/h2-9,12H,10-11H2,1H3,(H,20,21)
InChIKeyDMVRAVKXDBYKBL-UHFFFAOYSA-N
MW339.42 g/mol
LogP3.66
Rot. Bonds5

About methyl 4-[2-(1-benzothiophen-3-yl)ethylcarbamoyl]benzoate

methyl 4-[2-(1-benzothiophen-3-yl)ethylcarbamoyl]benzoate (PubChem CID 87005569) has the molecular formula C19H17NO3S and a molecular weight of 339.42 g/mol. Its IUPAC name is methyl 4-[2-(1-benzothiophen-3-yl)ethylcarbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-(1-benzothiophen-3-yl)ethylcarbamoyl]benzoate
PubChem CID87005569
Molecular FormulaC19H17NO3S
Molecular Weight339.42 g/mol
Exact Mass339.09
IUPAC Namemethyl 4-[2-(1-benzothiophen-3-yl)ethylcarbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)NCCc2csc3ccccc23)cc1
InChIInChI=1S/C19H17NO3S/c1-23-19(22)14-8-6-13(7-9-14)18(21)20-11-10-15-12-24-17-5-3-2-4-16(15)17/h2-9,12H,10-11H2,1H3,(H,20,21)
InChIKeyDMVRAVKXDBYKBL-UHFFFAOYSA-N
XLogP3.66
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(1-benzothiophen-3-yl)ethyl]-4-fluorobenzamide
CID 87005596
methyl 5-[2-(1-benzothiophen-3-yl)ethylcarbamoyl]thiophene-2-carboxylate
CID 87020534
N-[2-(1-benzothiophen-3-yl)ethyl]-4-(difluoromethoxy)benzamide
CID 112837108
methyl 2-[2-(1-benzothiophen-3-yl)ethylamino]-2-oxoacetate
CID 115142581
N-[2-(1-benzothiophen-3-yl)ethyl]-6-methylsulfanylpyridine-3-carboxamide
CID 86885243
N-[2-(1-benzothiophen-3-yl)ethyl]-2-hydroxy-3-methoxybenzamide
CID 87005563
N-[2-(1-benzothiophen-3-yl)ethyl]-2-hydroxybenzamide;methane
CID 161370454
methyl 4-[[1-benzothiophen-3-ylmethyl(methyl)amino]methyl]benzoate
CID 55703451
N-[1-[2-(1-benzothiophen-3-yl)ethylamino]-3-methyl-1-oxopentan-2-yl]benzamide
CID 112837070
ethyl 3-[2-(1-benzothiophen-3-yl)ethylcarbamoyl]-5-nitrobenzoate
CID 112836984
N-[2-(1-benzothiophen-3-yl)ethyl]-2,3,4,5-tetrafluorobenzamide
CID 112837021
N-[2-(1-benzothiophen-3-yl)ethyl]-3-hydroxypropanamide
CID 115139367

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(1-benzothiophen-3-yl)ethylcarbamoyl]benzoate?
The IUPAC name of methyl 4-[2-(1-benzothiophen-3-yl)ethylcarbamoyl]benzoate (CID 87005569) is methyl 4-[2-(1-benzothiophen-3-yl)ethylcarbamoyl]benzoate.
What is the SMILES notation for methyl 4-[2-(1-benzothiophen-3-yl)ethylcarbamoyl]benzoate?
The canonical SMILES for methyl 4-[2-(1-benzothiophen-3-yl)ethylcarbamoyl]benzoate is COC(=O)c1ccc(C(=O)NCCc2csc3ccccc23)cc1.
What is the InChIKey of methyl 4-[2-(1-benzothiophen-3-yl)ethylcarbamoyl]benzoate?
The InChIKey is DMVRAVKXDBYKBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO3S/c1-23-19(22)14-8-6-13(7-9-14)18(21)20-11-10-15-12-24-17-5-3-2-4-16(15)17/h2-9,12H,10-11H2,1H3,(H,20,21).
What are the key properties of methyl 4-[2-(1-benzothiophen-3-yl)ethylcarbamoyl]benzoate?
methyl 4-[2-(1-benzothiophen-3-yl)ethylcarbamoyl]benzoate has a molecular weight of 339.42 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(1-benzothiophen-3-yl)ethylcarbamoyl]benzoate is sourced from PubChem (CID 87005569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).