2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-1,5-dimethylpyrrol-2-yl]-4-phenyl-1,3-thiazole

C24H23N3O2S2 — CID 20972310

IUPAC2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-1,5-dimethylpyrrol-2-yl]-4-phenyl-1,3-thiazole
SMILESCc1c(S(=O)(=O)N2CCc3ccccc3C2)cc(-c2nc(-c3ccccc3)cs2)n1C
InChIInChI=1S/C24H23N3O2S2/c1-17-23(31(28,29)27-13-12-18-8-6-7-11-20(18)15-27)14-22(26(17)2)24-25-21(16-30-24)19-9-4-3-5-10-19/h3-11,14,16H,12-13,15H2,1-2H3
InChIKeyNZBXNJYVJVONBD-UHFFFAOYSA-N
MW449.60 g/mol
LogP4.87
Rot. Bonds4

About 2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-1,5-dimethylpyrrol-2-yl]-4-phenyl-1,3-thiazole

2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-1,5-dimethylpyrrol-2-yl]-4-phenyl-1,3-thiazole (PubChem CID 20972310) has the molecular formula C24H23N3O2S2 and a molecular weight of 449.60 g/mol. Its IUPAC name is 2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-1,5-dimethylpyrrol-2-yl]-4-phenyl-1,3-thiazole.

Molecular Properties

Compound Name2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-1,5-dimethylpyrrol-2-yl]-4-phenyl-1,3-thiazole
PubChem CID20972310
Molecular FormulaC24H23N3O2S2
Molecular Weight449.60 g/mol
Exact Mass449.12
IUPAC Name2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-1,5-dimethylpyrrol-2-yl]-4-phenyl-1,3-thiazole
SMILESCc1c(S(=O)(=O)N2CCc3ccccc3C2)cc(-c2nc(-c3ccccc3)cs2)n1C
InChIInChI=1S/C24H23N3O2S2/c1-17-23(31(28,29)27-13-12-18-8-6-7-11-20(18)15-27)14-22(26(17)2)24-25-21(16-30-24)19-9-4-3-5-10-19/h3-11,14,16H,12-13,15H2,1-2H3
InChIKeyNZBXNJYVJVONBD-UHFFFAOYSA-N
XLogP4.87
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.60
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-1,5-dimethylpyrrol-2-yl]-4-phenyl-1,3-thiazole with MolForge

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Related Compounds

1,2-dimethyl-N-phenyl-5-(4-phenyl-1,3-thiazol-2-yl)pyrrole-3-sulfonamide
CID 53035430
4-[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-4-methoxyphenyl]-2-methyl-1,3-thiazole
CID 20974298
N-[(4-fluorophenyl)methyl]-1,2-dimethyl-5-(4-phenyl-1,3-thiazol-2-yl)pyrrole-3-sulfonamide
CID 53035420
methyl 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-1,5-dimethylpyrrole-2-carboxylate
CID 53069044
N-benzyl-5-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-1,2-dimethylpyrrole-3-sulfonamide
CID 53035453
[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl] 4-chloro-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
CID 23931447
5-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1,2-dimethyl-N-(3-morpholin-4-ylpropyl)pyrrole-3-sulfonamide
CID 53104391
5-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-N-(3-methoxyphenyl)-1,2-dimethylpyrrole-3-sulfonamide
CID 53104415
2-(2,3,4-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
CID 898460
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-4-methylaniline
CID 28511921
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-6-methylchromen-2-one
CID 20931245
5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophen-3-amine
CID 61300720

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-1,5-dimethylpyrrol-2-yl]-4-phenyl-1,3-thiazole?
The IUPAC name of 2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-1,5-dimethylpyrrol-2-yl]-4-phenyl-1,3-thiazole (CID 20972310) is 2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-1,5-dimethylpyrrol-2-yl]-4-phenyl-1,3-thiazole.
What is the SMILES notation for 2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-1,5-dimethylpyrrol-2-yl]-4-phenyl-1,3-thiazole?
The canonical SMILES for 2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-1,5-dimethylpyrrol-2-yl]-4-phenyl-1,3-thiazole is Cc1c(S(=O)(=O)N2CCc3ccccc3C2)cc(-c2nc(-c3ccccc3)cs2)n1C.
What is the InChIKey of 2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-1,5-dimethylpyrrol-2-yl]-4-phenyl-1,3-thiazole?
The InChIKey is NZBXNJYVJVONBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O2S2/c1-17-23(31(28,29)27-13-12-18-8-6-7-11-20(18)15-27)14-22(26(17)2)24-25-21(16-30-24)19-9-4-3-5-10-19/h3-11,14,16H,12-13,15H2,1-2H3.
What are the key properties of 2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-1,5-dimethylpyrrol-2-yl]-4-phenyl-1,3-thiazole?
2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-1,5-dimethylpyrrol-2-yl]-4-phenyl-1,3-thiazole has a molecular weight of 449.60 g/mol, XLogP of 4.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-1,5-dimethylpyrrol-2-yl]-4-phenyl-1,3-thiazole is sourced from PubChem (CID 20972310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).