3-(2,3-dihydro-1-benzothiophene-3-carbonyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid

C14H15NO3S2 — CID 79213977

IUPAC3-(2,3-dihydro-1-benzothiophene-3-carbonyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid
SMILESCC1SCC(C(=O)O)N1C(=O)C1CSc2ccccc21
InChIInChI=1S/C14H15NO3S2/c1-8-15(11(7-19-8)14(17)18)13(16)10-6-20-12-5-3-2-4-9(10)12/h2-5,8,10-11H,6-7H2,1H3,(H,17,18)
InChIKeyASHQXMIHYHTLBO-UHFFFAOYSA-N
MW309.41 g/mol
LogP2.25
Rot. Bonds2

About 3-(2,3-dihydro-1-benzothiophene-3-carbonyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid

3-(2,3-dihydro-1-benzothiophene-3-carbonyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid (PubChem CID 79213977) has the molecular formula C14H15NO3S2 and a molecular weight of 309.41 g/mol. Its IUPAC name is 3-(2,3-dihydro-1-benzothiophene-3-carbonyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-(2,3-dihydro-1-benzothiophene-3-carbonyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid
PubChem CID79213977
Molecular FormulaC14H15NO3S2
Molecular Weight309.41 g/mol
Exact Mass309.05
IUPAC Name3-(2,3-dihydro-1-benzothiophene-3-carbonyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid
SMILESCC1SCC(C(=O)O)N1C(=O)C1CSc2ccccc21
InChIInChI=1S/C14H15NO3S2/c1-8-15(11(7-19-8)14(17)18)13(16)10-6-20-12-5-3-2-4-9(10)12/h2-5,8,10-11H,6-7H2,1H3,(H,17,18)
InChIKeyASHQXMIHYHTLBO-UHFFFAOYSA-N
XLogP2.25
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,3-dihydro-1-benzothiophene-3-carboxylic acid
CID 54594261
(3R)-1-[(3R)-2,3-dihydro-1-benzothiophene-3-carbonyl]-2,3-dihydroindole-3-carboxylic acid
CID 124609729
2,3-dihydro-1-benzothiophene-3-carboxamide
CID 78993611
1-(2,3-dihydro-1-benzothiophene-3-carbonyl)piperidin-4-one
CID 79212249
2-[1-(2,3-dihydro-1-benzothiophene-3-carbonyl)piperidin-4-yl]acetic acid
CID 79612715
(3-amino-5-methylpiperidin-1-yl)-(2,3-dihydro-1-benzothiophen-3-yl)methanone
CID 79993486
3-(4-carbamoylbenzoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 63793205
methyl (3R)-2,3-dihydro-1-benzothiophene-3-carboxylate
CID 92859901
2,3-dihydro-1-benzothiophen-3-yl-[3-(hydroxymethyl)azetidin-1-yl]methanone
CID 79213999
3-[(2-bromophenyl)carbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 55237654
[2-(aminomethyl)-4-methylpiperidin-1-yl]-(2,3-dihydro-1-benzothiophen-3-yl)methanone
CID 103441183
2-methyl-3-[(2-phenylcyclopropyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 63780462

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1-benzothiophene-3-carbonyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-(2,3-dihydro-1-benzothiophene-3-carbonyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid (CID 79213977) is 3-(2,3-dihydro-1-benzothiophene-3-carbonyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-(2,3-dihydro-1-benzothiophene-3-carbonyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-(2,3-dihydro-1-benzothiophene-3-carbonyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid is CC1SCC(C(=O)O)N1C(=O)C1CSc2ccccc21.
What is the InChIKey of 3-(2,3-dihydro-1-benzothiophene-3-carbonyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is ASHQXMIHYHTLBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3S2/c1-8-15(11(7-19-8)14(17)18)13(16)10-6-20-12-5-3-2-4-9(10)12/h2-5,8,10-11H,6-7H2,1H3,(H,17,18).
What are the key properties of 3-(2,3-dihydro-1-benzothiophene-3-carbonyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid?
3-(2,3-dihydro-1-benzothiophene-3-carbonyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 309.41 g/mol, XLogP of 2.25, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1-benzothiophene-3-carbonyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 79213977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).