3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-methoxy-1-benzothiophene-2-carboxylic acid

C18H13F2NO5S — CID 158775267

IUPAC3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-methoxy-1-benzothiophene-2-carboxylic acid
SMILESCOc1cccc2sc(C(=O)O)c(COc3c(F)cc(C(N)=O)cc3F)c12
InChIInChI=1S/C18H13F2NO5S/c1-25-12-3-2-4-13-14(12)9(16(27-13)18(23)24)7-26-15-10(19)5-8(17(21)22)6-11(15)20/h2-6H,7H2,1H3,(H2,21,22)(H,23,24)
InChIKeyIQJXMNMTUZOOTE-UHFFFAOYSA-N
MW393.37 g/mol
LogP3.56
Rot. Bonds6

About 3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-methoxy-1-benzothiophene-2-carboxylic acid

3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-methoxy-1-benzothiophene-2-carboxylic acid (PubChem CID 158775267) has the molecular formula C18H13F2NO5S and a molecular weight of 393.37 g/mol. Its IUPAC name is 3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-methoxy-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-methoxy-1-benzothiophene-2-carboxylic acid
PubChem CID158775267
Molecular FormulaC18H13F2NO5S
Molecular Weight393.37 g/mol
Exact Mass393.05
IUPAC Name3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-methoxy-1-benzothiophene-2-carboxylic acid
SMILESCOc1cccc2sc(C(=O)O)c(COc3c(F)cc(C(N)=O)cc3F)c12
InChIInChI=1S/C18H13F2NO5S/c1-25-12-3-2-4-13-14(12)9(16(27-13)18(23)24)7-26-15-10(19)5-8(17(21)22)6-11(15)20/h2-6H,7H2,1H3,(H2,21,22)(H,23,24)
InChIKeyIQJXMNMTUZOOTE-UHFFFAOYSA-N
XLogP3.56
TPSA98.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.37
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-methoxy-1-benzothiophene-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

US11613525, Example 69
CID 147660225
US11613525, Example 117
CID 150454031
US11613525, Example 93
CID 156635815
US11613525, Example 90
CID 157167071
US11613525, Example 107
CID 157935043
US11613525, Example 101
CID 159988140
US11613525, Example 16
CID 158569771
US11613525, Example 105
CID 158780757
US11613525, Example 114
CID 159634551
US11613525, Example 57
CID 160983935
US11613525, Example 32
CID 161043191
US11613525, Example 106
CID 161469575

Frequently Asked Questions

What is the IUPAC name of 3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-methoxy-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-methoxy-1-benzothiophene-2-carboxylic acid (CID 158775267) is 3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-methoxy-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-methoxy-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-methoxy-1-benzothiophene-2-carboxylic acid is COc1cccc2sc(C(=O)O)c(COc3c(F)cc(C(N)=O)cc3F)c12.
What is the InChIKey of 3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-methoxy-1-benzothiophene-2-carboxylic acid?
The InChIKey is IQJXMNMTUZOOTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F2NO5S/c1-25-12-3-2-4-13-14(12)9(16(27-13)18(23)24)7-26-15-10(19)5-8(17(21)22)6-11(15)20/h2-6H,7H2,1H3,(H2,21,22)(H,23,24).
What are the key properties of 3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-methoxy-1-benzothiophene-2-carboxylic acid?
3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-methoxy-1-benzothiophene-2-carboxylic acid has a molecular weight of 393.37 g/mol, XLogP of 3.56, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-methoxy-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 158775267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).