2-ethylsulfonyl-N-(1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

C15H17N3O3S2 — CID 3336070

IUPAC2-ethylsulfonyl-N-(1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCCS(=O)(=O)N1Cc2ccccc2CC1C(=O)Nc1nccs1
InChIInChI=1S/C15H17N3O3S2/c1-2-23(20,21)18-10-12-6-4-3-5-11(12)9-13(18)14(19)17-15-16-7-8-22-15/h3-8,13H,2,9-10H2,1H3,(H,16,17,19)
InChIKeyOSRLBPGRGCEKCG-UHFFFAOYSA-N
MW351.45 g/mol
LogP1.86
Rot. Bonds4

About 2-ethylsulfonyl-N-(1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

2-ethylsulfonyl-N-(1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 3336070) has the molecular formula C15H17N3O3S2 and a molecular weight of 351.45 g/mol. Its IUPAC name is 2-ethylsulfonyl-N-(1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name2-ethylsulfonyl-N-(1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID3336070
Molecular FormulaC15H17N3O3S2
Molecular Weight351.45 g/mol
Exact Mass351.07
IUPAC Name2-ethylsulfonyl-N-(1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCCS(=O)(=O)N1Cc2ccccc2CC1C(=O)Nc1nccs1
InChIInChI=1S/C15H17N3O3S2/c1-2-23(20,21)18-10-12-6-4-3-5-11(12)9-13(18)14(19)17-15-16-7-8-22-15/h3-8,13H,2,9-10H2,1H3,(H,16,17,19)
InChIKeyOSRLBPGRGCEKCG-UHFFFAOYSA-N
XLogP1.86
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-methoxyphenyl)sulfonyl-N-(1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 3149456
N-(4,5-dihydro-1,3-thiazol-2-yl)-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 3927258
(3S)-2-ethylsulfonyl-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 41078318
(3R)-N-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2087111
(3R)-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2118434
(3S)-2-ethylsulfonyl-N-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 31700968
(3R)-2-ethylsulfonyl-N-(4-piperidin-1-ylsulfonylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2479613
(3R)-2-methylsulfonyl-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 40956655
N-(1-acetyl-2,3-dihydroindol-5-yl)-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 43020797
(2S)-1-(diethylsulfamoyl)-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
CID 95274519
(3S)-2-(4-methylphenyl)sulfonyl-N-(4-methyl-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2491195
(3R)-N-(4-methyl-1,3-thiazol-2-yl)-2-(2,3,5,6-tetramethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2418454

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfonyl-N-(1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of 2-ethylsulfonyl-N-(1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 3336070) is 2-ethylsulfonyl-N-(1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for 2-ethylsulfonyl-N-(1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for 2-ethylsulfonyl-N-(1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is CCS(=O)(=O)N1Cc2ccccc2CC1C(=O)Nc1nccs1.
What is the InChIKey of 2-ethylsulfonyl-N-(1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is OSRLBPGRGCEKCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3S2/c1-2-23(20,21)18-10-12-6-4-3-5-11(12)9-13(18)14(19)17-15-16-7-8-22-15/h3-8,13H,2,9-10H2,1H3,(H,16,17,19).
What are the key properties of 2-ethylsulfonyl-N-(1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
2-ethylsulfonyl-N-(1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 351.45 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfonyl-N-(1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 3336070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).