2-[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid

C16H19NO5S2 — CID 119212937

IUPAC2-[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
SMILESO=C(O)C1c2ccccc2CCN1C(=O)CSC1CCS(=O)(=O)C1
InChIInChI=1S/C16H19NO5S2/c18-14(9-23-12-6-8-24(21,22)10-12)17-7-5-11-3-1-2-4-13(11)15(17)16(19)20/h1-4,12,15H,5-10H2,(H,19,20)
InChIKeyIJVMQFXGFKGKFG-UHFFFAOYSA-N
MW369.46 g/mol
LogP1.12
Rot. Bonds4

About 2-[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid

2-[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (PubChem CID 119212937) has the molecular formula C16H19NO5S2 and a molecular weight of 369.46 g/mol. Its IUPAC name is 2-[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.

Molecular Properties

Compound Name2-[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
PubChem CID119212937
Molecular FormulaC16H19NO5S2
Molecular Weight369.46 g/mol
Exact Mass369.07
IUPAC Name2-[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
SMILESO=C(O)C1c2ccccc2CCN1C(=O)CSC1CCS(=O)(=O)C1
InChIInChI=1S/C16H19NO5S2/c18-14(9-23-12-6-8-24(21,22)10-12)17-7-5-11-3-1-2-4-13(11)15(17)16(19)20/h1-4,12,15H,5-10H2,(H,19,20)
InChIKeyIJVMQFXGFKGKFG-UHFFFAOYSA-N
XLogP1.12
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The IUPAC name of 2-[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (CID 119212937) is 2-[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.
What is the SMILES notation for 2-[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The canonical SMILES for 2-[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is O=C(O)C1c2ccccc2CCN1C(=O)CSC1CCS(=O)(=O)C1.
What is the InChIKey of 2-[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The InChIKey is IJVMQFXGFKGKFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO5S2/c18-14(9-23-12-6-8-24(21,22)10-12)17-7-5-11-3-1-2-4-13(11)15(17)16(19)20/h1-4,12,15H,5-10H2,(H,19,20).
What are the key properties of 2-[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
2-[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid has a molecular weight of 369.46 g/mol, XLogP of 1.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is sourced from PubChem (CID 119212937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).