(3S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C15H16N2O5S — CID 7477321

IUPAC(3S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCc1noc(C)c1S(=O)(=O)N1Cc2ccccc2C[C@H]1C(=O)O
InChIInChI=1S/C15H16N2O5S/c1-9-14(10(2)22-16-9)23(20,21)17-8-12-6-4-3-5-11(12)7-13(17)15(18)19/h3-6,13H,7-8H2,1-2H3,(H,18,19)/t13-/m0/s1
InChIKeyNTNGHHXIJSIPNP-ZDUSSCGKSA-N
MW336.37 g/mol
LogP1.49
Rot. Bonds3

About (3S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

(3S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 7477321) has the molecular formula C15H16N2O5S and a molecular weight of 336.37 g/mol. Its IUPAC name is (3S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID7477321
Molecular FormulaC15H16N2O5S
Molecular Weight336.37 g/mol
Exact Mass336.08
IUPAC Name(3S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCc1noc(C)c1S(=O)(=O)N1Cc2ccccc2C[C@H]1C(=O)O
InChIInChI=1S/C15H16N2O5S/c1-9-14(10(2)22-16-9)23(20,21)17-8-12-6-4-3-5-11(12)7-13(17)15(18)19/h3-6,13H,7-8H2,1-2H3,(H,18,19)/t13-/m0/s1
InChIKeyNTNGHHXIJSIPNP-ZDUSSCGKSA-N
XLogP1.49
TPSA100.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.37
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid with MolForge

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Related Compounds

2-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 120976569
(2S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidine-2-carboxylic acid
CID 7130999
(3S)-2-cyclopropylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895549
(3S)-2-[2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 24567867
(3R)-2-[4-[(E)-2-phenylethenyl]phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 10526110
2-(dimethylsulfamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 43210830
(3S)-2-(dimethylsulfamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 28788189
2-(2,3,4,5,6-pentamethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 42888418
(3R)-2-(2-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 2384523
(3R)-2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 2356856
4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]thiomorpholine-3-carboxylic acid
CID 78980416
(3R)-2-cyclopentylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 105360691

Frequently Asked Questions

What is the IUPAC name of (3S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of (3S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 7477321) is (3S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for (3S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for (3S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is Cc1noc(C)c1S(=O)(=O)N1Cc2ccccc2C[C@H]1C(=O)O.
What is the InChIKey of (3S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is NTNGHHXIJSIPNP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H16N2O5S/c1-9-14(10(2)22-16-9)23(20,21)17-8-12-6-4-3-5-11(12)7-13(17)15(18)19/h3-6,13H,7-8H2,1-2H3,(H,18,19)/t13-/m0/s1.
What are the key properties of (3S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
(3S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 336.37 g/mol, XLogP of 1.49, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 7477321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).