3-[(4-carbamoyl-3-methoxyphenoxy)methyl]-4-chloro-1-benzothiophene-2-carboxylic acid

C18H14ClNO5S — CID 157455986

IUPAC3-[(4-carbamoyl-3-methoxyphenoxy)methyl]-4-chloro-1-benzothiophene-2-carboxylic acid
SMILESCOc1cc(OCc2c(C(=O)O)sc3cccc(Cl)c23)ccc1C(N)=O
InChIInChI=1S/C18H14ClNO5S/c1-24-13-7-9(5-6-10(13)17(20)21)25-8-11-15-12(19)3-2-4-14(15)26-16(11)18(22)23/h2-7H,8H2,1H3,(H2,20,21)(H,22,23)
InChIKeyBTJCCAYMRKTQFO-UHFFFAOYSA-N
MW391.83 g/mol
LogP3.94
Rot. Bonds6

About 3-[(4-carbamoyl-3-methoxyphenoxy)methyl]-4-chloro-1-benzothiophene-2-carboxylic acid

3-[(4-carbamoyl-3-methoxyphenoxy)methyl]-4-chloro-1-benzothiophene-2-carboxylic acid (PubChem CID 157455986) has the molecular formula C18H14ClNO5S and a molecular weight of 391.83 g/mol. Its IUPAC name is 3-[(4-carbamoyl-3-methoxyphenoxy)methyl]-4-chloro-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(4-carbamoyl-3-methoxyphenoxy)methyl]-4-chloro-1-benzothiophene-2-carboxylic acid
PubChem CID157455986
Molecular FormulaC18H14ClNO5S
Molecular Weight391.83 g/mol
Exact Mass391.03
IUPAC Name3-[(4-carbamoyl-3-methoxyphenoxy)methyl]-4-chloro-1-benzothiophene-2-carboxylic acid
SMILESCOc1cc(OCc2c(C(=O)O)sc3cccc(Cl)c23)ccc1C(N)=O
InChIInChI=1S/C18H14ClNO5S/c1-24-13-7-9(5-6-10(13)17(20)21)25-8-11-15-12(19)3-2-4-14(15)26-16(11)18(22)23/h2-7H,8H2,1H3,(H2,20,21)(H,22,23)
InChIKeyBTJCCAYMRKTQFO-UHFFFAOYSA-N
XLogP3.94
TPSA98.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.83
LogP ≤ 53.94
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
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Frequently Asked Questions

What is the IUPAC name of 3-[(4-carbamoyl-3-methoxyphenoxy)methyl]-4-chloro-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 3-[(4-carbamoyl-3-methoxyphenoxy)methyl]-4-chloro-1-benzothiophene-2-carboxylic acid (CID 157455986) is 3-[(4-carbamoyl-3-methoxyphenoxy)methyl]-4-chloro-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(4-carbamoyl-3-methoxyphenoxy)methyl]-4-chloro-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 3-[(4-carbamoyl-3-methoxyphenoxy)methyl]-4-chloro-1-benzothiophene-2-carboxylic acid is COc1cc(OCc2c(C(=O)O)sc3cccc(Cl)c23)ccc1C(N)=O.
What is the InChIKey of 3-[(4-carbamoyl-3-methoxyphenoxy)methyl]-4-chloro-1-benzothiophene-2-carboxylic acid?
The InChIKey is BTJCCAYMRKTQFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClNO5S/c1-24-13-7-9(5-6-10(13)17(20)21)25-8-11-15-12(19)3-2-4-14(15)26-16(11)18(22)23/h2-7H,8H2,1H3,(H2,20,21)(H,22,23).
What are the key properties of 3-[(4-carbamoyl-3-methoxyphenoxy)methyl]-4-chloro-1-benzothiophene-2-carboxylic acid?
3-[(4-carbamoyl-3-methoxyphenoxy)methyl]-4-chloro-1-benzothiophene-2-carboxylic acid has a molecular weight of 391.83 g/mol, XLogP of 3.94, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-carbamoyl-3-methoxyphenoxy)methyl]-4-chloro-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 157455986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).