2-(pyrazine-2-carbonyl)-N-(thiophen-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide

C19H18N4O3S2 — CID 70715972

IUPAC2-(pyrazine-2-carbonyl)-N-(thiophen-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide
SMILESO=C(c1cnccn1)N1CCc2cc(S(=O)(=O)NCc3cccs3)ccc2C1
InChIInChI=1S/C19H18N4O3S2/c24-19(18-12-20-6-7-21-18)23-8-5-14-10-17(4-3-15(14)13-23)28(25,26)22-11-16-2-1-9-27-16/h1-4,6-7,9-10,12,22H,5,8,11,13H2
InChIKeyXFMMNEOGLAVZKL-UHFFFAOYSA-N
MW414.51 g/mol
LogP2.22
Rot. Bonds5

About 2-(pyrazine-2-carbonyl)-N-(thiophen-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide

2-(pyrazine-2-carbonyl)-N-(thiophen-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide (PubChem CID 70715972) has the molecular formula C19H18N4O3S2 and a molecular weight of 414.51 g/mol. Its IUPAC name is 2-(pyrazine-2-carbonyl)-N-(thiophen-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide.

Molecular Properties

Compound Name2-(pyrazine-2-carbonyl)-N-(thiophen-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide
PubChem CID70715972
Molecular FormulaC19H18N4O3S2
Molecular Weight414.51 g/mol
Exact Mass414.08
IUPAC Name2-(pyrazine-2-carbonyl)-N-(thiophen-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide
SMILESO=C(c1cnccn1)N1CCc2cc(S(=O)(=O)NCc3cccs3)ccc2C1
InChIInChI=1S/C19H18N4O3S2/c24-19(18-12-20-6-7-21-18)23-8-5-14-10-17(4-3-15(14)13-23)28(25,26)22-11-16-2-1-9-27-16/h1-4,6-7,9-10,12,22H,5,8,11,13H2
InChIKeyXFMMNEOGLAVZKL-UHFFFAOYSA-N
XLogP2.22
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[7-[3-(dimethylamino)pyrrolidin-1-yl]sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]-pyrazin-2-ylmethanone
CID 70761163
N-[(5-methylfuran-2-yl)methyl]-2-(pyridine-3-carbonyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 70780303
3-[(pyridine-3-carbonylamino)carbamoyl]-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 35017463
1-acetyl-N-(thiophen-2-ylmethyl)-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 17400424
N-[(5-methylfuran-2-yl)methyl]-2-(pyridazine-3-carbonyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 70781556
2-methyl-5-(thiophen-2-ylmethylsulfamoyl)benzoic acid
CID 2447471
2-acetyl-N-(3-pyridin-3-ylpropyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110616042
N-(thiophen-2-ylmethyl)-1,2,3,4-tetrahydroquinoline-6-sulfonamide
CID 43363863
2-(cyclobutanecarbonyl)-N-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide
CID 70767149
2-[(2S)-2-aminobutanoyl]-N-pyridin-3-yl-3,4-dihydro-1H-isoquinoline-6-sulfonamide
CID 70779006
[7-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-pyrazin-2-ylmethanone
CID 26352839
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 110370914

Frequently Asked Questions

What is the IUPAC name of 2-(pyrazine-2-carbonyl)-N-(thiophen-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide?
The IUPAC name of 2-(pyrazine-2-carbonyl)-N-(thiophen-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide (CID 70715972) is 2-(pyrazine-2-carbonyl)-N-(thiophen-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide.
What is the SMILES notation for 2-(pyrazine-2-carbonyl)-N-(thiophen-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide?
The canonical SMILES for 2-(pyrazine-2-carbonyl)-N-(thiophen-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide is O=C(c1cnccn1)N1CCc2cc(S(=O)(=O)NCc3cccs3)ccc2C1.
What is the InChIKey of 2-(pyrazine-2-carbonyl)-N-(thiophen-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide?
The InChIKey is XFMMNEOGLAVZKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O3S2/c24-19(18-12-20-6-7-21-18)23-8-5-14-10-17(4-3-15(14)13-23)28(25,26)22-11-16-2-1-9-27-16/h1-4,6-7,9-10,12,22H,5,8,11,13H2.
What are the key properties of 2-(pyrazine-2-carbonyl)-N-(thiophen-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide?
2-(pyrazine-2-carbonyl)-N-(thiophen-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide has a molecular weight of 414.51 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pyrazine-2-carbonyl)-N-(thiophen-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide is sourced from PubChem (CID 70715972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).