3-(1,3-dihydroisoindol-2-yl)-1,1-dioxothiane-3-carboxylic acid

C14H17NO4S — CID 84815517

IUPAC3-(1,3-dihydroisoindol-2-yl)-1,1-dioxothiane-3-carboxylic acid
SMILESO=C(O)C1(N2Cc3ccccc3C2)CCCS(=O)(=O)C1
InChIInChI=1S/C14H17NO4S/c16-13(17)14(6-3-7-20(18,19)10-14)15-8-11-4-1-2-5-12(11)9-15/h1-2,4-5H,3,6-10H2,(H,16,17)
InChIKeyMYNOOVAGBGSJEQ-UHFFFAOYSA-N
MW295.36 g/mol
LogP1.03
Rot. Bonds2

About 3-(1,3-dihydroisoindol-2-yl)-1,1-dioxothiane-3-carboxylic acid

3-(1,3-dihydroisoindol-2-yl)-1,1-dioxothiane-3-carboxylic acid (PubChem CID 84815517) has the molecular formula C14H17NO4S and a molecular weight of 295.36 g/mol. Its IUPAC name is 3-(1,3-dihydroisoindol-2-yl)-1,1-dioxothiane-3-carboxylic acid.

Molecular Properties

Compound Name3-(1,3-dihydroisoindol-2-yl)-1,1-dioxothiane-3-carboxylic acid
PubChem CID84815517
Molecular FormulaC14H17NO4S
Molecular Weight295.36 g/mol
Exact Mass295.09
IUPAC Name3-(1,3-dihydroisoindol-2-yl)-1,1-dioxothiane-3-carboxylic acid
SMILESO=C(O)C1(N2Cc3ccccc3C2)CCCS(=O)(=O)C1
InChIInChI=1S/C14H17NO4S/c16-13(17)14(6-3-7-20(18,19)10-14)15-8-11-4-1-2-5-12(11)9-15/h1-2,4-5H,3,6-10H2,(H,16,17)
InChIKeyMYNOOVAGBGSJEQ-UHFFFAOYSA-N
XLogP1.03
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-methylpiperazin-1-yl)-1,1-dioxothiane-3-carboxylic acid
CID 63911066
3-(1,3-dihydroisoindol-2-yl)-1-methylazetidine-3-carboxylic acid
CID 105491001
3-(1,3-dihydroisoindol-2-yl)thietane-3-carboxylic acid
CID 105496523
1-(1,1-dioxo-1,4-thiazinan-4-yl)cyclohexane-1-carboxylic acid
CID 61291228
1-(2-oxo-1-pyridinyl)cyclopentane-1-carboxylic acid
CID 82235093
[3-(3,4-dihydro-2H-quinolin-1-yl)-1,1-dioxothian-3-yl]methanamine
CID 63923441
1-(3-oxo-1H-isoindol-2-yl)cyclopropane-1-carboxylic acid
CID 166000582
1,1-dioxo-3-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)thiolane-3-carboxylic acid
CID 115337961
5-(4-methylpiperazin-1-yl)-6,7,8,9-tetrahydrobenzo[7]annulene-5-carboxylic acid
CID 61342915
1-amino-3-(1,3-dihydroisoindol-2-yl)cyclohexane-1-carboxylic acid
CID 79642312
1-(1,3-dihydroisoindole-2-carbonyl)-2-methylpiperidine-2-carboxylic acid
CID 104598178
1-indazol-1-ylcyclopentane-1-carboxylic acid
CID 114996720

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dihydroisoindol-2-yl)-1,1-dioxothiane-3-carboxylic acid?
The IUPAC name of 3-(1,3-dihydroisoindol-2-yl)-1,1-dioxothiane-3-carboxylic acid (CID 84815517) is 3-(1,3-dihydroisoindol-2-yl)-1,1-dioxothiane-3-carboxylic acid.
What is the SMILES notation for 3-(1,3-dihydroisoindol-2-yl)-1,1-dioxothiane-3-carboxylic acid?
The canonical SMILES for 3-(1,3-dihydroisoindol-2-yl)-1,1-dioxothiane-3-carboxylic acid is O=C(O)C1(N2Cc3ccccc3C2)CCCS(=O)(=O)C1.
What is the InChIKey of 3-(1,3-dihydroisoindol-2-yl)-1,1-dioxothiane-3-carboxylic acid?
The InChIKey is MYNOOVAGBGSJEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4S/c16-13(17)14(6-3-7-20(18,19)10-14)15-8-11-4-1-2-5-12(11)9-15/h1-2,4-5H,3,6-10H2,(H,16,17).
What are the key properties of 3-(1,3-dihydroisoindol-2-yl)-1,1-dioxothiane-3-carboxylic acid?
3-(1,3-dihydroisoindol-2-yl)-1,1-dioxothiane-3-carboxylic acid has a molecular weight of 295.36 g/mol, XLogP of 1.03, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dihydroisoindol-2-yl)-1,1-dioxothiane-3-carboxylic acid is sourced from PubChem (CID 84815517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).