(3S)-2-[(3R)-1,1-dioxothiolane-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C15H17NO5S — CID 125149565

IUPAC(3S)-2-[(3R)-1,1-dioxothiolane-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESO=C(O)[C@@H]1Cc2ccccc2CN1C(=O)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C15H17NO5S/c17-14(12-5-6-22(20,21)9-12)16-8-11-4-2-1-3-10(11)7-13(16)15(18)19/h1-4,12-13H,5-9H2,(H,18,19)/t12-,13-/m0/s1
InChIKeyYIIJYRJBMWXCKC-STQMWFEESA-N
MW323.37 g/mol
LogP0.46
Rot. Bonds2

About (3S)-2-[(3R)-1,1-dioxothiolane-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

(3S)-2-[(3R)-1,1-dioxothiolane-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 125149565) has the molecular formula C15H17NO5S and a molecular weight of 323.37 g/mol. Its IUPAC name is (3S)-2-[(3R)-1,1-dioxothiolane-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-2-[(3R)-1,1-dioxothiolane-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID125149565
Molecular FormulaC15H17NO5S
Molecular Weight323.37 g/mol
Exact Mass323.08
IUPAC Name(3S)-2-[(3R)-1,1-dioxothiolane-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESO=C(O)[C@@H]1Cc2ccccc2CN1C(=O)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C15H17NO5S/c17-14(12-5-6-22(20,21)9-12)16-8-11-4-2-1-3-10(11)7-13(16)15(18)19/h1-4,12-13H,5-9H2,(H,18,19)/t12-,13-/m0/s1
InChIKeyYIIJYRJBMWXCKC-STQMWFEESA-N
XLogP0.46
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S)-2-[(3R)-1,1-dioxothiolane-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid with MolForge

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Related Compounds

(3R)-2-(piperidine-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 61158579
(3S)-2-(bicyclo[3.1.0]hexane-6-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895521
(3R)-2-(piperidine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 61158768
(3S)-2-acetyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 2303227
(3R)-2-(5-methyloxolane-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104979068
(3R)-2-[(2S)-oxolane-2-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 30057206
2-[(2R)-oxolane-2-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104855601
(3S)-2-[(3S)-5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 129414568
2-(spiro[2.2]pentane-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 122107356
1-(1,1-dioxothiolane-3-carbonyl)pyrrolidine-2-carboxylic acid
CID 43355636
(3R)-2-(2-aminoacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 61158770
2-[2-(2-chlorophenyl)cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 119195841

Frequently Asked Questions

What is the IUPAC name of (3S)-2-[(3R)-1,1-dioxothiolane-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of (3S)-2-[(3R)-1,1-dioxothiolane-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 125149565) is (3S)-2-[(3R)-1,1-dioxothiolane-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for (3S)-2-[(3R)-1,1-dioxothiolane-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for (3S)-2-[(3R)-1,1-dioxothiolane-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is O=C(O)[C@@H]1Cc2ccccc2CN1C(=O)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of (3S)-2-[(3R)-1,1-dioxothiolane-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is YIIJYRJBMWXCKC-STQMWFEESA-N. The full InChI is InChI=1S/C15H17NO5S/c17-14(12-5-6-22(20,21)9-12)16-8-11-4-2-1-3-10(11)7-13(16)15(18)19/h1-4,12-13H,5-9H2,(H,18,19)/t12-,13-/m0/s1.
What are the key properties of (3S)-2-[(3R)-1,1-dioxothiolane-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
(3S)-2-[(3R)-1,1-dioxothiolane-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 323.37 g/mol, XLogP of 0.46, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[(3R)-1,1-dioxothiolane-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 125149565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).