3-[(4-carbamoylphenoxy)methyl]-4-methoxy-1-benzothiophene-2-carboxylic acid

C18H15NO5S — CID 156635817

IUPAC3-[(4-carbamoylphenoxy)methyl]-4-methoxy-1-benzothiophene-2-carboxylic acid
SMILESCOc1cccc2sc(C(=O)O)c(COc3ccc(C(N)=O)cc3)c12
InChIInChI=1S/C18H15NO5S/c1-23-13-3-2-4-14-15(13)12(16(25-14)18(21)22)9-24-11-7-5-10(6-8-11)17(19)20/h2-8H,9H2,1H3,(H2,19,20)(H,21,22)
InChIKeyHGKGDGBGMTUXAD-UHFFFAOYSA-N
MW357.39 g/mol
LogP3.29
Rot. Bonds6

About 3-[(4-carbamoylphenoxy)methyl]-4-methoxy-1-benzothiophene-2-carboxylic acid

3-[(4-carbamoylphenoxy)methyl]-4-methoxy-1-benzothiophene-2-carboxylic acid (PubChem CID 156635817) has the molecular formula C18H15NO5S and a molecular weight of 357.39 g/mol. Its IUPAC name is 3-[(4-carbamoylphenoxy)methyl]-4-methoxy-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(4-carbamoylphenoxy)methyl]-4-methoxy-1-benzothiophene-2-carboxylic acid
PubChem CID156635817
Molecular FormulaC18H15NO5S
Molecular Weight357.39 g/mol
Exact Mass357.07
IUPAC Name3-[(4-carbamoylphenoxy)methyl]-4-methoxy-1-benzothiophene-2-carboxylic acid
SMILESCOc1cccc2sc(C(=O)O)c(COc3ccc(C(N)=O)cc3)c12
InChIInChI=1S/C18H15NO5S/c1-23-13-3-2-4-14-15(13)12(16(25-14)18(21)22)9-24-11-7-5-10(6-8-11)17(19)20/h2-8H,9H2,1H3,(H2,19,20)(H,21,22)
InChIKeyHGKGDGBGMTUXAD-UHFFFAOYSA-N
XLogP3.29
TPSA98.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.39
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2-Carbamoyl-5-(thiophen-3-ylmethoxy)-phenoxy]-4-o-tolyl-butyric acid
CID 10693679
Ethyl 3-methyl-6-[3-(methylcarbamoyl)phenoxy]-1-benzothiophene-2-carboxylate
CID 132022622
US11613525, Example 69
CID 147660225
US11613525, Example 90
CID 157167071
US11613525, Example 16
CID 158569771
US11613525, Example 96
CID 158775267
US11613525, Example 114
CID 159634551
US11613525, Example 57
CID 160983935
US11613525, Example 32
CID 161043191
US11613525, Example 36
CID 161569692
US11613525, Example 26
CID 161914396
2-[2-[[7-[5-(Aminomethyl)thiophen-2-yl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
CID 139560677

Frequently Asked Questions

What is the IUPAC name of 3-[(4-carbamoylphenoxy)methyl]-4-methoxy-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 3-[(4-carbamoylphenoxy)methyl]-4-methoxy-1-benzothiophene-2-carboxylic acid (CID 156635817) is 3-[(4-carbamoylphenoxy)methyl]-4-methoxy-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(4-carbamoylphenoxy)methyl]-4-methoxy-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 3-[(4-carbamoylphenoxy)methyl]-4-methoxy-1-benzothiophene-2-carboxylic acid is COc1cccc2sc(C(=O)O)c(COc3ccc(C(N)=O)cc3)c12.
What is the InChIKey of 3-[(4-carbamoylphenoxy)methyl]-4-methoxy-1-benzothiophene-2-carboxylic acid?
The InChIKey is HGKGDGBGMTUXAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO5S/c1-23-13-3-2-4-14-15(13)12(16(25-14)18(21)22)9-24-11-7-5-10(6-8-11)17(19)20/h2-8H,9H2,1H3,(H2,19,20)(H,21,22).
What are the key properties of 3-[(4-carbamoylphenoxy)methyl]-4-methoxy-1-benzothiophene-2-carboxylic acid?
3-[(4-carbamoylphenoxy)methyl]-4-methoxy-1-benzothiophene-2-carboxylic acid has a molecular weight of 357.39 g/mol, XLogP of 3.29, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-carbamoylphenoxy)methyl]-4-methoxy-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 156635817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).