3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[2-(methylamino)ethyl]thiophene-2-carboxamide

C17H21N3O3S2 — CID 119502755

IUPAC3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[2-(methylamino)ethyl]thiophene-2-carboxamide
SMILESCNCCNC(=O)c1sccc1S(=O)(=O)N1CCc2ccccc2C1
InChIInChI=1S/C17H21N3O3S2/c1-18-8-9-19-17(21)16-15(7-11-24-16)25(22,23)20-10-6-13-4-2-3-5-14(13)12-20/h2-5,7,11,18H,6,8-10,12H2,1H3,(H,19,21)
InChIKeySWHMAQVUHPZYAF-UHFFFAOYSA-N
MW379.51 g/mol
LogP1.44
Rot. Bonds6

About 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[2-(methylamino)ethyl]thiophene-2-carboxamide

3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[2-(methylamino)ethyl]thiophene-2-carboxamide (PubChem CID 119502755) has the molecular formula C17H21N3O3S2 and a molecular weight of 379.51 g/mol. Its IUPAC name is 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[2-(methylamino)ethyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[2-(methylamino)ethyl]thiophene-2-carboxamide
PubChem CID119502755
Molecular FormulaC17H21N3O3S2
Molecular Weight379.51 g/mol
Exact Mass379.10
IUPAC Name3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[2-(methylamino)ethyl]thiophene-2-carboxamide
SMILESCNCCNC(=O)c1sccc1S(=O)(=O)N1CCc2ccccc2C1
InChIInChI=1S/C17H21N3O3S2/c1-18-8-9-19-17(21)16-15(7-11-24-16)25(22,23)20-10-6-13-4-2-3-5-14(13)12-20/h2-5,7,11,18H,6,8-10,12H2,1H3,(H,19,21)
InChIKeySWHMAQVUHPZYAF-UHFFFAOYSA-N
XLogP1.44
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.51
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophene-2-carbonyl]amino]propanoic acid
CID 119177536
methyl 7-[[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophene-2-carbonyl]amino]heptanoate
CID 36625080
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[3-[ethyl(methylsulfonyl)amino]propyl]thiophene-2-carboxamide
CID 55978797
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(2-pyridin-2-ylethyl)thiophene-2-carboxamide
CID 39897883
N-(3-amino-2-methylpropyl)-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophene-2-carboxamide
CID 119996353
propan-2-yl 2-[[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophene-2-carbonyl]amino]acetate
CID 56536472
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-propan-2-ylthiophene-2-carboxamide
CID 46532010
N-cyclopentyl-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophene-2-carboxamide
CID 51297984
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[(3,5-dimethoxyphenyl)methyl]thiophene-2-carboxamide
CID 46589963
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-ethyl-N-methylthiophene-2-carboxamide
CID 134005763
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[[2-(dimethylamino)-3-pyridinyl]methyl]thiophene-2-carboxamide
CID 55961652
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-pyrrolidin-3-ylthiophene-2-carboxamide
CID 126775559

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[2-(methylamino)ethyl]thiophene-2-carboxamide?
The IUPAC name of 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[2-(methylamino)ethyl]thiophene-2-carboxamide (CID 119502755) is 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[2-(methylamino)ethyl]thiophene-2-carboxamide.
What is the SMILES notation for 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[2-(methylamino)ethyl]thiophene-2-carboxamide?
The canonical SMILES for 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[2-(methylamino)ethyl]thiophene-2-carboxamide is CNCCNC(=O)c1sccc1S(=O)(=O)N1CCc2ccccc2C1.
What is the InChIKey of 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[2-(methylamino)ethyl]thiophene-2-carboxamide?
The InChIKey is SWHMAQVUHPZYAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3S2/c1-18-8-9-19-17(21)16-15(7-11-24-16)25(22,23)20-10-6-13-4-2-3-5-14(13)12-20/h2-5,7,11,18H,6,8-10,12H2,1H3,(H,19,21).
What are the key properties of 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[2-(methylamino)ethyl]thiophene-2-carboxamide?
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[2-(methylamino)ethyl]thiophene-2-carboxamide has a molecular weight of 379.51 g/mol, XLogP of 1.44, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[2-(methylamino)ethyl]thiophene-2-carboxamide is sourced from PubChem (CID 119502755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).