methyl 6-[benzyl(methyl)carbamoyl]-3-(2-methoxy-2-oxoethoxy)-1-benzothiophene-2-carboxylate

C22H21NO6S — CID 68920193

IUPACmethyl 6-[benzyl(methyl)carbamoyl]-3-(2-methoxy-2-oxoethoxy)-1-benzothiophene-2-carboxylate
SMILESCOC(=O)COc1c(C(=O)OC)sc2cc(C(=O)N(C)Cc3ccccc3)ccc12
InChIInChI=1S/C22H21NO6S/c1-23(12-14-7-5-4-6-8-14)21(25)15-9-10-16-17(11-15)30-20(22(26)28-3)19(16)29-13-18(24)27-2/h4-11H,12-13H2,1-3H3
InChIKeyCEPWUFOJPYGBEL-UHFFFAOYSA-N
MW427.48 g/mol
LogP3.51
Rot. Bonds7

About methyl 6-[benzyl(methyl)carbamoyl]-3-(2-methoxy-2-oxoethoxy)-1-benzothiophene-2-carboxylate

methyl 6-[benzyl(methyl)carbamoyl]-3-(2-methoxy-2-oxoethoxy)-1-benzothiophene-2-carboxylate (PubChem CID 68920193) has the molecular formula C22H21NO6S and a molecular weight of 427.48 g/mol. Its IUPAC name is methyl 6-[benzyl(methyl)carbamoyl]-3-(2-methoxy-2-oxoethoxy)-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[benzyl(methyl)carbamoyl]-3-(2-methoxy-2-oxoethoxy)-1-benzothiophene-2-carboxylate
PubChem CID68920193
Molecular FormulaC22H21NO6S
Molecular Weight427.48 g/mol
Exact Mass427.11
IUPAC Namemethyl 6-[benzyl(methyl)carbamoyl]-3-(2-methoxy-2-oxoethoxy)-1-benzothiophene-2-carboxylate
SMILESCOC(=O)COc1c(C(=O)OC)sc2cc(C(=O)N(C)Cc3ccccc3)ccc12
InChIInChI=1S/C22H21NO6S/c1-23(12-14-7-5-4-6-8-14)21(25)15-9-10-16-17(11-15)30-20(22(26)28-3)19(16)29-13-18(24)27-2/h4-11H,12-13H2,1-3H3
InChIKeyCEPWUFOJPYGBEL-UHFFFAOYSA-N
XLogP3.51
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

6-[benzyl(methyl)carbamoyl]-3-(carboxymethoxy)-1-benzothiophene-2-carboxylic acid
CID 68919763
4-amino-N-benzyl-3-methoxy-N-methylbenzamide
CID 104782312
N-benzyl-3,4,5-trimethoxy-N-methylbenzamide
CID 669607
N-benzyl-3-methoxy-N-methyl-4-prop-2-enoxybenzamide
CID 134016517
3-N-benzyl-1-N-(2-methoxyethyl)-3-N-methylbenzene-1,3-dicarboxamide
CID 109052503
4-N-benzyl-2-N-(3-methoxypropyl)-4-N-methylpyridine-2,4-dicarboxamide
CID 109082654
N-benzyl-N-methyl-2H-benzotriazole-5-carboxamide
CID 25341525
3-benzamido-N-benzyl-N-methylbenzamide
CID 3936845
methyl 4-[[2-[3-[benzyl(methyl)carbamoyl]anilino]acetyl]amino]benzoate
CID 54842086
4-N-benzyl-2-N-[(2-methoxyphenyl)methyl]-4-N-methylpyridine-2,4-dicarboxamide
CID 109086172
N-benzyl-4-fluoro-N-methylbenzamide
CID 669229
3,5-diamino-N-benzyl-N-methylbenzamide
CID 61092300

Frequently Asked Questions

What is the IUPAC name of methyl 6-[benzyl(methyl)carbamoyl]-3-(2-methoxy-2-oxoethoxy)-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 6-[benzyl(methyl)carbamoyl]-3-(2-methoxy-2-oxoethoxy)-1-benzothiophene-2-carboxylate (CID 68920193) is methyl 6-[benzyl(methyl)carbamoyl]-3-(2-methoxy-2-oxoethoxy)-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 6-[benzyl(methyl)carbamoyl]-3-(2-methoxy-2-oxoethoxy)-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 6-[benzyl(methyl)carbamoyl]-3-(2-methoxy-2-oxoethoxy)-1-benzothiophene-2-carboxylate is COC(=O)COc1c(C(=O)OC)sc2cc(C(=O)N(C)Cc3ccccc3)ccc12.
What is the InChIKey of methyl 6-[benzyl(methyl)carbamoyl]-3-(2-methoxy-2-oxoethoxy)-1-benzothiophene-2-carboxylate?
The InChIKey is CEPWUFOJPYGBEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO6S/c1-23(12-14-7-5-4-6-8-14)21(25)15-9-10-16-17(11-15)30-20(22(26)28-3)19(16)29-13-18(24)27-2/h4-11H,12-13H2,1-3H3.
What are the key properties of methyl 6-[benzyl(methyl)carbamoyl]-3-(2-methoxy-2-oxoethoxy)-1-benzothiophene-2-carboxylate?
methyl 6-[benzyl(methyl)carbamoyl]-3-(2-methoxy-2-oxoethoxy)-1-benzothiophene-2-carboxylate has a molecular weight of 427.48 g/mol, XLogP of 3.51, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[benzyl(methyl)carbamoyl]-3-(2-methoxy-2-oxoethoxy)-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 68920193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).