1-(1-benzothiophene-2-carbonyl)-4-methoxypyrrolidine-2-carboxylic acid

C15H15NO4S — CID 43172308

IUPAC1-(1-benzothiophene-2-carbonyl)-4-methoxypyrrolidine-2-carboxylic acid
SMILESCOC1CC(C(=O)O)N(C(=O)c2cc3ccccc3s2)C1
InChIInChI=1S/C15H15NO4S/c1-20-10-7-11(15(18)19)16(8-10)14(17)13-6-9-4-2-3-5-12(9)21-13/h2-6,10-11H,7-8H2,1H3,(H,18,19)
InChIKeyMEAYLKUZSYMLFA-UHFFFAOYSA-N
MW305.35 g/mol
LogP2.22
Rot. Bonds3

About 1-(1-benzothiophene-2-carbonyl)-4-methoxypyrrolidine-2-carboxylic acid

1-(1-benzothiophene-2-carbonyl)-4-methoxypyrrolidine-2-carboxylic acid (PubChem CID 43172308) has the molecular formula C15H15NO4S and a molecular weight of 305.35 g/mol. Its IUPAC name is 1-(1-benzothiophene-2-carbonyl)-4-methoxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(1-benzothiophene-2-carbonyl)-4-methoxypyrrolidine-2-carboxylic acid
PubChem CID43172308
Molecular FormulaC15H15NO4S
Molecular Weight305.35 g/mol
Exact Mass305.07
IUPAC Name1-(1-benzothiophene-2-carbonyl)-4-methoxypyrrolidine-2-carboxylic acid
SMILESCOC1CC(C(=O)O)N(C(=O)c2cc3ccccc3s2)C1
InChIInChI=1S/C15H15NO4S/c1-20-10-7-11(15(18)19)16(8-10)14(17)13-6-9-4-2-3-5-12(9)21-13/h2-6,10-11H,7-8H2,1H3,(H,18,19)
InChIKeyMEAYLKUZSYMLFA-UHFFFAOYSA-N
XLogP2.22
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.35
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1-Benzothiophene-2-carbonyl)-2-methylpyrrolidine-2-carboxylic acid
CID 46948131
ethyl (3R,4R)-8-(1-benzothiophene-2-carbonyl)-3-hydroxy-2-oxo-1-propan-2-yl-1,8-diazaspiro[4.5]decane-4-carboxylate
CID 134786931
(2S,4R)-1-[2-(dibenzothiophene-3-carbonylamino)acetyl]-4-(difluoromethoxy)pyrrolidine-2-carboxylic acid
CID 170164885
(2S,4R)-1-[2-(dibenzothiophene-2-carbonylamino)acetyl]-4-(difluoromethoxy)pyrrolidine-2-carboxylic acid
CID 170166845
1-(3-Chloro-6-fluoro-1-benzothiophene-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 43092062
1-(4-Fluoro-1-benzothiophene-2-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 43171324
1-(5-Fluoro-1-benzothiophene-2-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 43171408
3-(5-Fluoro-1-benzothiophene-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 43172251
1-(5-Fluoro-1-benzothiophene-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 43239564
1-(4-Fluoro-1-benzothiophene-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 43355476
1-(4-Fluoro-3-methyl-1-benzothiophene-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 43355489
3-(4-Fluoro-1-benzothiophene-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 43359193

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophene-2-carbonyl)-4-methoxypyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(1-benzothiophene-2-carbonyl)-4-methoxypyrrolidine-2-carboxylic acid (CID 43172308) is 1-(1-benzothiophene-2-carbonyl)-4-methoxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(1-benzothiophene-2-carbonyl)-4-methoxypyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(1-benzothiophene-2-carbonyl)-4-methoxypyrrolidine-2-carboxylic acid is COC1CC(C(=O)O)N(C(=O)c2cc3ccccc3s2)C1.
What is the InChIKey of 1-(1-benzothiophene-2-carbonyl)-4-methoxypyrrolidine-2-carboxylic acid?
The InChIKey is MEAYLKUZSYMLFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO4S/c1-20-10-7-11(15(18)19)16(8-10)14(17)13-6-9-4-2-3-5-12(9)21-13/h2-6,10-11H,7-8H2,1H3,(H,18,19).
What are the key properties of 1-(1-benzothiophene-2-carbonyl)-4-methoxypyrrolidine-2-carboxylic acid?
1-(1-benzothiophene-2-carbonyl)-4-methoxypyrrolidine-2-carboxylic acid has a molecular weight of 305.35 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophene-2-carbonyl)-4-methoxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 43172308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).