3,4-dihydro-1H-isoquinolin-2-yl-(1-thiophen-2-ylsulfonylpiperidin-4-yl)methanone

C19H22N2O3S2 — CID 1190351

IUPAC3,4-dihydro-1H-isoquinolin-2-yl-(1-thiophen-2-ylsulfonylpiperidin-4-yl)methanone
SMILESO=C(C1CCN(S(=O)(=O)c2cccs2)CC1)N1CCc2ccccc2C1
InChIInChI=1S/C19H22N2O3S2/c22-19(20-10-7-15-4-1-2-5-17(15)14-20)16-8-11-21(12-9-16)26(23,24)18-6-3-13-25-18/h1-6,13,16H,7-12,14H2
InChIKeyNIXLYRCYMPXIJC-UHFFFAOYSA-N
MW390.53 g/mol
LogP2.73
Rot. Bonds3

About 3,4-dihydro-1H-isoquinolin-2-yl-(1-thiophen-2-ylsulfonylpiperidin-4-yl)methanone

3,4-dihydro-1H-isoquinolin-2-yl-(1-thiophen-2-ylsulfonylpiperidin-4-yl)methanone (PubChem CID 1190351) has the molecular formula C19H22N2O3S2 and a molecular weight of 390.53 g/mol. Its IUPAC name is 3,4-dihydro-1H-isoquinolin-2-yl-(1-thiophen-2-ylsulfonylpiperidin-4-yl)methanone.

Molecular Properties

Compound Name3,4-dihydro-1H-isoquinolin-2-yl-(1-thiophen-2-ylsulfonylpiperidin-4-yl)methanone
PubChem CID1190351
Molecular FormulaC19H22N2O3S2
Molecular Weight390.53 g/mol
Exact Mass390.11
IUPAC Name3,4-dihydro-1H-isoquinolin-2-yl-(1-thiophen-2-ylsulfonylpiperidin-4-yl)methanone
SMILESO=C(C1CCN(S(=O)(=O)c2cccs2)CC1)N1CCc2ccccc2C1
InChIInChI=1S/C19H22N2O3S2/c22-19(20-10-7-15-4-1-2-5-17(15)14-20)16-8-11-21(12-9-16)26(23,24)18-6-3-13-25-18/h1-6,13,16H,7-12,14H2
InChIKeyNIXLYRCYMPXIJC-UHFFFAOYSA-N
XLogP2.73
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.53
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3,4-dihydroisoquinolin-2(1H)-ylsulfonyl)thiophene-2-carboxamide
CID 6486036
2-{[1-(Thien-2-ylsulfonyl)piperidin-3-yl]carbonyl}-1,2,3,4-tetrahydroisoquinoline
CID 3236597
Azepan-1-yl-[2-(thiophene-2-sulfonyl)-1,2,3,4-tetrahydro-isoquinolin-3-yl]-methanone
CID 647556
2-Methylphenyl 4-(2-thienylsulfonyl)piperazinyl ketone
CID 4827279
N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N-methylthiophene-3-sulfonamide
CID 14107029
3-(1-Piperidinylcarbonyl)-2-(2-thienylsulfonyl)-1,2,3,4-tetrahydroisoquinoline
CID 2937302
N-[4-(3,4-dihydroisoquinolin-2(1H)-yl)-4-oxobutyl]thiophene-2-sulfonamide
CID 3235985
N-(4-methylbenzyl)-1-(thiophen-2-ylsulfonyl)piperidine-4-carboxamide
CID 4810492
2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline
CID 694184
N-(2-phenylethyl)-1-(thiophene-2-sulfonyl)piperidine-4-carboxamide
CID 2329280
N-[3-(3,4-dihydroisoquinolin-2(1H)-yl)-3-oxopropyl]thiophene-2-sulfonamide
CID 3235719
N-[1-(3,4-dihydroisoquinolin-2(1H)-ylcarbonyl)-2-methylpropyl]thiophene-2-sulfonamide
CID 3245486

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-(1-thiophen-2-ylsulfonylpiperidin-4-yl)methanone?
The IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-(1-thiophen-2-ylsulfonylpiperidin-4-yl)methanone (CID 1190351) is 3,4-dihydro-1H-isoquinolin-2-yl-(1-thiophen-2-ylsulfonylpiperidin-4-yl)methanone.
What is the SMILES notation for 3,4-dihydro-1H-isoquinolin-2-yl-(1-thiophen-2-ylsulfonylpiperidin-4-yl)methanone?
The canonical SMILES for 3,4-dihydro-1H-isoquinolin-2-yl-(1-thiophen-2-ylsulfonylpiperidin-4-yl)methanone is O=C(C1CCN(S(=O)(=O)c2cccs2)CC1)N1CCc2ccccc2C1.
What is the InChIKey of 3,4-dihydro-1H-isoquinolin-2-yl-(1-thiophen-2-ylsulfonylpiperidin-4-yl)methanone?
The InChIKey is NIXLYRCYMPXIJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3S2/c22-19(20-10-7-15-4-1-2-5-17(15)14-20)16-8-11-21(12-9-16)26(23,24)18-6-3-13-25-18/h1-6,13,16H,7-12,14H2.
What are the key properties of 3,4-dihydro-1H-isoquinolin-2-yl-(1-thiophen-2-ylsulfonylpiperidin-4-yl)methanone?
3,4-dihydro-1H-isoquinolin-2-yl-(1-thiophen-2-ylsulfonylpiperidin-4-yl)methanone has a molecular weight of 390.53 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-1H-isoquinolin-2-yl-(1-thiophen-2-ylsulfonylpiperidin-4-yl)methanone is sourced from PubChem (CID 1190351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).