2-[4-(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)thiomorpholin-3-yl]acetic acid

C16H20N2O5S2 — CID 119210660

IUPAC2-[4-(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)thiomorpholin-3-yl]acetic acid
SMILESCS(=O)(=O)N1CCc2cc(C(=O)N3CCSCC3CC(=O)O)ccc21
InChIInChI=1S/C16H20N2O5S2/c1-25(22,23)18-5-4-11-8-12(2-3-14(11)18)16(21)17-6-7-24-10-13(17)9-15(19)20/h2-3,8,13H,4-7,9-10H2,1H3,(H,19,20)
InChIKeyGBOBQBZDYKTVER-UHFFFAOYSA-N
MW384.48 g/mol
LogP1.04
Rot. Bonds4

About 2-[4-(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)thiomorpholin-3-yl]acetic acid

2-[4-(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)thiomorpholin-3-yl]acetic acid (PubChem CID 119210660) has the molecular formula C16H20N2O5S2 and a molecular weight of 384.48 g/mol. Its IUPAC name is 2-[4-(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)thiomorpholin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)thiomorpholin-3-yl]acetic acid
PubChem CID119210660
Molecular FormulaC16H20N2O5S2
Molecular Weight384.48 g/mol
Exact Mass384.08
IUPAC Name2-[4-(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)thiomorpholin-3-yl]acetic acid
SMILESCS(=O)(=O)N1CCc2cc(C(=O)N3CCSCC3CC(=O)O)ccc21
InChIInChI=1S/C16H20N2O5S2/c1-25(22,23)18-5-4-11-8-12(2-3-14(11)18)16(21)17-6-7-24-10-13(17)9-15(19)20/h2-3,8,13H,4-7,9-10H2,1H3,(H,19,20)
InChIKeyGBOBQBZDYKTVER-UHFFFAOYSA-N
XLogP1.04
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)morpholin-2-yl]acetic acid
CID 119248398
2-[4-(3,4-dichlorobenzoyl)thiomorpholin-3-yl]acetic acid
CID 66445224
(1-methylsulfonyl-2,3-dihydroindol-5-yl)-pyrrolidin-1-ylmethanone
CID 4267246
1-(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)pyrrolidine-2-carboxylic acid
CID 119355681
2-[4-(3,5-dihydroxybenzoyl)thiomorpholin-3-yl]acetic acid
CID 107702692
2-[4-[3-(sulfamoylmethyl)benzoyl]thiomorpholin-3-yl]acetic acid
CID 119210932
[(2S)-2-ethylpiperidin-1-yl]-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)methanone
CID 29200602
2-[4-(3,5-dibromobenzoyl)thiomorpholin-3-yl]acetic acid
CID 107971553
[(2R,5R)-2,5-dimethylmorpholin-4-yl]-(1-methylsulfonyl-2,3-dihydroindol-5-yl)methanone
CID 94021130
2-[4-(pyridazine-4-carbonyl)thiomorpholin-3-yl]acetic acid
CID 113352819
[4-(1-aminoethyl)piperidin-1-yl]-(1-methylsulfonyl-2,3-dihydroindol-5-yl)methanone
CID 119518081
2-[4-[4-[(2-methylcyclopropanecarbonyl)amino]benzoyl]thiomorpholin-3-yl]acetic acid
CID 119210511

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)thiomorpholin-3-yl]acetic acid?
The IUPAC name of 2-[4-(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)thiomorpholin-3-yl]acetic acid (CID 119210660) is 2-[4-(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)thiomorpholin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)thiomorpholin-3-yl]acetic acid?
The canonical SMILES for 2-[4-(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)thiomorpholin-3-yl]acetic acid is CS(=O)(=O)N1CCc2cc(C(=O)N3CCSCC3CC(=O)O)ccc21.
What is the InChIKey of 2-[4-(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)thiomorpholin-3-yl]acetic acid?
The InChIKey is GBOBQBZDYKTVER-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O5S2/c1-25(22,23)18-5-4-11-8-12(2-3-14(11)18)16(21)17-6-7-24-10-13(17)9-15(19)20/h2-3,8,13H,4-7,9-10H2,1H3,(H,19,20).
What are the key properties of 2-[4-(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)thiomorpholin-3-yl]acetic acid?
2-[4-(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)thiomorpholin-3-yl]acetic acid has a molecular weight of 384.48 g/mol, XLogP of 1.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)thiomorpholin-3-yl]acetic acid is sourced from PubChem (CID 119210660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).