2-(1,1-dioxothiane-2-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid

C16H19NO5S — CID 120535121

IUPAC2-(1,1-dioxothiane-2-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)CN(C(=O)C1CCCCS1(=O)=O)CC2
InChIInChI=1S/C16H19NO5S/c18-15(14-3-1-2-8-23(14,21)22)17-7-6-11-4-5-12(16(19)20)9-13(11)10-17/h4-5,9,14H,1-3,6-8,10H2,(H,19,20)
InChIKeyXJZXPCLOVDGBSL-UHFFFAOYSA-N
MW337.40 g/mol
LogP1.24
Rot. Bonds2

About 2-(1,1-dioxothiane-2-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid

2-(1,1-dioxothiane-2-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid (PubChem CID 120535121) has the molecular formula C16H19NO5S and a molecular weight of 337.40 g/mol. Its IUPAC name is 2-(1,1-dioxothiane-2-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid.

Molecular Properties

Compound Name2-(1,1-dioxothiane-2-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
PubChem CID120535121
Molecular FormulaC16H19NO5S
Molecular Weight337.40 g/mol
Exact Mass337.10
IUPAC Name2-(1,1-dioxothiane-2-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)CN(C(=O)C1CCCCS1(=O)=O)CC2
InChIInChI=1S/C16H19NO5S/c18-15(14-3-1-2-8-23(14,21)22)17-7-6-11-4-5-12(16(19)20)9-13(11)10-17/h4-5,9,14H,1-3,6-8,10H2,(H,19,20)
InChIKeyXJZXPCLOVDGBSL-UHFFFAOYSA-N
XLogP1.24
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiane-2-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid?
The IUPAC name of 2-(1,1-dioxothiane-2-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid (CID 120535121) is 2-(1,1-dioxothiane-2-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid.
What is the SMILES notation for 2-(1,1-dioxothiane-2-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid?
The canonical SMILES for 2-(1,1-dioxothiane-2-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid is O=C(O)c1ccc2c(c1)CN(C(=O)C1CCCCS1(=O)=O)CC2.
What is the InChIKey of 2-(1,1-dioxothiane-2-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid?
The InChIKey is XJZXPCLOVDGBSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO5S/c18-15(14-3-1-2-8-23(14,21)22)17-7-6-11-4-5-12(16(19)20)9-13(11)10-17/h4-5,9,14H,1-3,6-8,10H2,(H,19,20).
What are the key properties of 2-(1,1-dioxothiane-2-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid?
2-(1,1-dioxothiane-2-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid has a molecular weight of 337.40 g/mol, XLogP of 1.24, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothiane-2-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid is sourced from PubChem (CID 120535121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).