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

C16H19NO5S — CID 120521012

IUPAC2-(1,1-dioxothiane-2-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
SMILESO=C(O)C1c2ccccc2CCN1C(=O)C1CCCCS1(=O)=O
InChIInChI=1S/C16H19NO5S/c18-15(13-7-3-4-10-23(13,21)22)17-9-8-11-5-1-2-6-12(11)14(17)16(19)20/h1-2,5-6,13-14H,3-4,7-10H2,(H,19,20)
InChIKeyRMBGPPDSEKUUEG-UHFFFAOYSA-N
MW337.40 g/mol
LogP1.16
Rot. Bonds2

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

2-(1,1-dioxothiane-2-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (PubChem CID 120521012) 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-1-carboxylic acid.

Molecular Properties

Compound Name2-(1,1-dioxothiane-2-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
PubChem CID120521012
Molecular FormulaC16H19NO5S
Molecular Weight337.40 g/mol
Exact Mass337.10
IUPAC Name2-(1,1-dioxothiane-2-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
SMILESO=C(O)C1c2ccccc2CCN1C(=O)C1CCCCS1(=O)=O
InChIInChI=1S/C16H19NO5S/c18-15(13-7-3-4-10-23(13,21)22)17-9-8-11-5-1-2-6-12(11)14(17)16(19)20/h1-2,5-6,13-14H,3-4,7-10H2,(H,19,20)
InChIKeyRMBGPPDSEKUUEG-UHFFFAOYSA-N
XLogP1.16
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 ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,2,3,4-tetrahydronaphthalene-1-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 119212817
2-(tricyclo[3.2.1.02,4]octane-3-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 75497707
2-[(3S)-piperidine-3-carbonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 81133703
2-(1,1-dioxothiane-2-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
CID 120535121
1-(1,1-dioxothiane-2-carbonyl)-2,3-dihydroindole-3-carboxylic acid
CID 120691430
2-(4-methylpyrrolidine-3-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 63715839
2-[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 119212937
2-(2-pyrimidin-5-ylacetyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 136552852
2-(1-ethylsulfonylpiperidine-3-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 119212681
2-(cyclobutanecarbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 173232405
2-[2-(cyclopentanecarbonylamino)propanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 119212952
2-[2-(azetidin-3-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 116677501

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiane-2-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The IUPAC name of 2-(1,1-dioxothiane-2-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (CID 120521012) is 2-(1,1-dioxothiane-2-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.
What is the SMILES notation for 2-(1,1-dioxothiane-2-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The canonical SMILES for 2-(1,1-dioxothiane-2-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is O=C(O)C1c2ccccc2CCN1C(=O)C1CCCCS1(=O)=O.
What is the InChIKey of 2-(1,1-dioxothiane-2-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The InChIKey is RMBGPPDSEKUUEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO5S/c18-15(13-7-3-4-10-23(13,21)22)17-9-8-11-5-1-2-6-12(11)14(17)16(19)20/h1-2,5-6,13-14H,3-4,7-10H2,(H,19,20).
What are the key properties of 2-(1,1-dioxothiane-2-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
2-(1,1-dioxothiane-2-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid has a molecular weight of 337.40 g/mol, XLogP of 1.16, 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-1-carboxylic acid is sourced from PubChem (CID 120521012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).