3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-methyl-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide

C21H21N3O3S2 — CID 78832925

IUPAC3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-methyl-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide
SMILESCN(Cc1cccnc1)C(=O)c1sccc1S(=O)(=O)N1CCc2ccccc2C1
InChIInChI=1S/C21H21N3O3S2/c1-23(14-16-5-4-10-22-13-16)21(25)20-19(9-12-28-20)29(26,27)24-11-8-17-6-2-3-7-18(17)15-24/h2-7,9-10,12-13H,8,11,14-15H2,1H3
InChIKeyKDQQPJMVPMCNCK-UHFFFAOYSA-N
MW427.55 g/mol
LogP3.16
Rot. Bonds5

About 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-methyl-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide

3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-methyl-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide (PubChem CID 78832925) has the molecular formula C21H21N3O3S2 and a molecular weight of 427.55 g/mol. Its IUPAC name is 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-methyl-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide.

Molecular Properties

Compound Name3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-methyl-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide
PubChem CID78832925
Molecular FormulaC21H21N3O3S2
Molecular Weight427.55 g/mol
Exact Mass427.10
IUPAC Name3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-methyl-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide
SMILESCN(Cc1cccnc1)C(=O)c1sccc1S(=O)(=O)N1CCc2ccccc2C1
InChIInChI=1S/C21H21N3O3S2/c1-23(14-16-5-4-10-22-13-16)21(25)20-19(9-12-28-20)29(26,27)24-11-8-17-6-2-3-7-18(17)15-24/h2-7,9-10,12-13H,8,11,14-15H2,1H3
InChIKeyKDQQPJMVPMCNCK-UHFFFAOYSA-N
XLogP3.16
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-ethyl-N-methylthiophene-2-carboxamide
CID 134005763
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-methylthiophene-2-carboxamide
CID 30805645
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylthiophene-2-carboxamide
CID 43047453
[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophen-2-yl]-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone
CID 30664840
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-[2-(methylamino)ethyl]thiophene-2-carboxamide
CID 119502755
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-propan-2-ylthiophene-2-carboxamide
CID 46532010
N-[(1-benzylpyrazol-4-yl)methyl]-N-methyl-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide
CID 32623057
3-[[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophene-2-carbonyl]amino]propanoic acid
CID 119177536
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-(2-pyridin-2-ylethyl)thiophene-2-carboxamide
CID 39897883
propan-2-yl 2-[[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophene-2-carbonyl]amino]acetate
CID 56536472

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-methyl-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide?
The IUPAC name of 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-methyl-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide (CID 78832925) is 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-methyl-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide.
What is the SMILES notation for 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-methyl-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide?
The canonical SMILES for 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-methyl-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide is CN(Cc1cccnc1)C(=O)c1sccc1S(=O)(=O)N1CCc2ccccc2C1.
What is the InChIKey of 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-methyl-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide?
The InChIKey is KDQQPJMVPMCNCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3S2/c1-23(14-16-5-4-10-22-13-16)21(25)20-19(9-12-28-20)29(26,27)24-11-8-17-6-2-3-7-18(17)15-24/h2-7,9-10,12-13H,8,11,14-15H2,1H3.
What are the key properties of 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-methyl-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide?
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-methyl-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide has a molecular weight of 427.55 g/mol, XLogP of 3.16, 5 rotatable bonds, 0 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-methyl-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide is sourced from PubChem (CID 78832925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).