6-[benzyl(methyl)carbamoyl]-3-(carboxymethoxy)-1-benzothiophene-2-carboxylic acid

C20H17NO6S — CID 68919763

IUPAC6-[benzyl(methyl)carbamoyl]-3-(carboxymethoxy)-1-benzothiophene-2-carboxylic acid
SMILESCN(Cc1ccccc1)C(=O)c1ccc2c(OCC(=O)O)c(C(=O)O)sc2c1
InChIInChI=1S/C20H17NO6S/c1-21(10-12-5-3-2-4-6-12)19(24)13-7-8-14-15(9-13)28-18(20(25)26)17(14)27-11-16(22)23/h2-9H,10-11H2,1H3,(H,22,23)(H,25,26)
InChIKeyUSJVBEQLBAMVBO-UHFFFAOYSA-N
MW399.42 g/mol
LogP3.34
Rot. Bonds7

About 6-[benzyl(methyl)carbamoyl]-3-(carboxymethoxy)-1-benzothiophene-2-carboxylic acid

6-[benzyl(methyl)carbamoyl]-3-(carboxymethoxy)-1-benzothiophene-2-carboxylic acid (PubChem CID 68919763) has the molecular formula C20H17NO6S and a molecular weight of 399.42 g/mol. Its IUPAC name is 6-[benzyl(methyl)carbamoyl]-3-(carboxymethoxy)-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name6-[benzyl(methyl)carbamoyl]-3-(carboxymethoxy)-1-benzothiophene-2-carboxylic acid
PubChem CID68919763
Molecular FormulaC20H17NO6S
Molecular Weight399.42 g/mol
Exact Mass399.08
IUPAC Name6-[benzyl(methyl)carbamoyl]-3-(carboxymethoxy)-1-benzothiophene-2-carboxylic acid
SMILESCN(Cc1ccccc1)C(=O)c1ccc2c(OCC(=O)O)c(C(=O)O)sc2c1
InChIInChI=1S/C20H17NO6S/c1-21(10-12-5-3-2-4-6-12)19(24)13-7-8-14-15(9-13)28-18(20(25)26)17(14)27-11-16(22)23/h2-9H,10-11H2,1H3,(H,22,23)(H,25,26)
InChIKeyUSJVBEQLBAMVBO-UHFFFAOYSA-N
XLogP3.34
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.42
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 6-[benzyl(methyl)carbamoyl]-3-(2-methoxy-2-oxoethoxy)-1-benzothiophene-2-carboxylate
CID 68920193
6-(benzylcarbamoyl)-3-(carboxymethoxy)-1-benzothiophene-2-carboxylic acid
CID 68919892
2-[4-[[methyl(naphthalene-2-carbonyl)amino]methyl]phenoxy]acetic acid
CID 138043891
4-amino-N-benzyl-3-methoxy-N-methylbenzamide
CID 104782312
3-(carboxymethoxy)-6-(4-hydroxyphenyl)-1-benzothiophene-2-carboxylic acid
CID 23646654
3-(carboxymethoxy)-6-[(3-methyl-1,2-oxazol-5-yl)carbamoyl]-1-benzothiophene-2-carboxylic acid
CID 68920655
3-(carboxymethoxy)-6-thiophen-2-yl-1-benzothiophene-2-carboxylic acid
CID 23646655
2-[2-ethoxy-4-[methyl-[(4-methylphenyl)methyl]carbamoyl]phenoxy]acetic acid
CID 119179457
N-benzyl-3,4,5-trimethoxy-N-methylbenzamide
CID 669607
N-benzyl-N-methyl-2H-benzotriazole-5-carboxamide
CID 25341525
N-benzyl-3-methoxy-N-methyl-4-prop-2-enoxybenzamide
CID 134016517
N-benzyl-3-ethoxy-N-methyl-4-(2-oxo-2-piperidin-1-ylethoxy)benzamide
CID 29260956

Frequently Asked Questions

What is the IUPAC name of 6-[benzyl(methyl)carbamoyl]-3-(carboxymethoxy)-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 6-[benzyl(methyl)carbamoyl]-3-(carboxymethoxy)-1-benzothiophene-2-carboxylic acid (CID 68919763) is 6-[benzyl(methyl)carbamoyl]-3-(carboxymethoxy)-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 6-[benzyl(methyl)carbamoyl]-3-(carboxymethoxy)-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 6-[benzyl(methyl)carbamoyl]-3-(carboxymethoxy)-1-benzothiophene-2-carboxylic acid is CN(Cc1ccccc1)C(=O)c1ccc2c(OCC(=O)O)c(C(=O)O)sc2c1.
What is the InChIKey of 6-[benzyl(methyl)carbamoyl]-3-(carboxymethoxy)-1-benzothiophene-2-carboxylic acid?
The InChIKey is USJVBEQLBAMVBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO6S/c1-21(10-12-5-3-2-4-6-12)19(24)13-7-8-14-15(9-13)28-18(20(25)26)17(14)27-11-16(22)23/h2-9H,10-11H2,1H3,(H,22,23)(H,25,26).
What are the key properties of 6-[benzyl(methyl)carbamoyl]-3-(carboxymethoxy)-1-benzothiophene-2-carboxylic acid?
6-[benzyl(methyl)carbamoyl]-3-(carboxymethoxy)-1-benzothiophene-2-carboxylic acid has a molecular weight of 399.42 g/mol, XLogP of 3.34, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[benzyl(methyl)carbamoyl]-3-(carboxymethoxy)-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 68919763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).