3,3-dimethyl-2-thiophen-2-ylsulfonyl-1,4-dihydroisoquinoline

C15H17NO2S2 — CID 110712887

IUPAC3,3-dimethyl-2-thiophen-2-ylsulfonyl-1,4-dihydroisoquinoline
SMILESCC1(C)Cc2ccccc2CN1S(=O)(=O)c1cccs1
InChIInChI=1S/C15H17NO2S2/c1-15(2)10-12-6-3-4-7-13(12)11-16(15)20(17,18)14-8-5-9-19-14/h3-9H,10-11H2,1-2H3
InChIKeyCDIIXRVIOVFLIZ-UHFFFAOYSA-N
MW307.44 g/mol
LogP3.27
Rot. Bonds2

About 3,3-dimethyl-2-thiophen-2-ylsulfonyl-1,4-dihydroisoquinoline

3,3-dimethyl-2-thiophen-2-ylsulfonyl-1,4-dihydroisoquinoline (PubChem CID 110712887) has the molecular formula C15H17NO2S2 and a molecular weight of 307.44 g/mol. Its IUPAC name is 3,3-dimethyl-2-thiophen-2-ylsulfonyl-1,4-dihydroisoquinoline.

Molecular Properties

Compound Name3,3-dimethyl-2-thiophen-2-ylsulfonyl-1,4-dihydroisoquinoline
PubChem CID110712887
Molecular FormulaC15H17NO2S2
Molecular Weight307.44 g/mol
Exact Mass307.07
IUPAC Name3,3-dimethyl-2-thiophen-2-ylsulfonyl-1,4-dihydroisoquinoline
SMILESCC1(C)Cc2ccccc2CN1S(=O)(=O)c1cccs1
InChIInChI=1S/C15H17NO2S2/c1-15(2)10-12-6-3-4-7-13(12)11-16(15)20(17,18)14-8-5-9-19-14/h3-9H,10-11H2,1-2H3
InChIKeyCDIIXRVIOVFLIZ-UHFFFAOYSA-N
XLogP3.27
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-fluorophenyl)methylsulfonyl]-3,3-dimethyl-1,4-dihydroisoquinoline
CID 110712889
2-methyl-1-thiophen-2-ylsulfonyl-2,3-dihydroindole
CID 2943362
2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2938689
(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-1-one
CID 8686697
4-thiophen-2-ylsulfonylthiomorpholine
CID 128941068
(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)propan-1-one
CID 8686690
1-methyl-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine
CID 97468890
1-(1,3-dihydroisoindol-2-yl)-2-thiophen-2-ylsulfonylethanone
CID 166512178
methyl 2-[(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl)amino]acetate
CID 3656135
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]thiophene-2-sulfonamide
CID 58859301
1-thiophen-2-ylsulfonylpiperidine
CID 765823
4-ethyl-1-thiophen-2-ylsulfonylpiperidine
CID 129259597

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2-thiophen-2-ylsulfonyl-1,4-dihydroisoquinoline?
The IUPAC name of 3,3-dimethyl-2-thiophen-2-ylsulfonyl-1,4-dihydroisoquinoline (CID 110712887) is 3,3-dimethyl-2-thiophen-2-ylsulfonyl-1,4-dihydroisoquinoline.
What is the SMILES notation for 3,3-dimethyl-2-thiophen-2-ylsulfonyl-1,4-dihydroisoquinoline?
The canonical SMILES for 3,3-dimethyl-2-thiophen-2-ylsulfonyl-1,4-dihydroisoquinoline is CC1(C)Cc2ccccc2CN1S(=O)(=O)c1cccs1.
What is the InChIKey of 3,3-dimethyl-2-thiophen-2-ylsulfonyl-1,4-dihydroisoquinoline?
The InChIKey is CDIIXRVIOVFLIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO2S2/c1-15(2)10-12-6-3-4-7-13(12)11-16(15)20(17,18)14-8-5-9-19-14/h3-9H,10-11H2,1-2H3.
What are the key properties of 3,3-dimethyl-2-thiophen-2-ylsulfonyl-1,4-dihydroisoquinoline?
3,3-dimethyl-2-thiophen-2-ylsulfonyl-1,4-dihydroisoquinoline has a molecular weight of 307.44 g/mol, XLogP of 3.27, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-thiophen-2-ylsulfonyl-1,4-dihydroisoquinoline is sourced from PubChem (CID 110712887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).