3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylthiophene-2-carboxamide

C23H23FN2O4S2 — CID 43047453

IUPAC3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylthiophene-2-carboxamide
SMILESCOc1ccc(CN(C)C(=O)c2sccc2S(=O)(=O)N2CCc3ccccc3C2)cc1F
InChIInChI=1S/C23H23FN2O4S2/c1-25(14-16-7-8-20(30-2)19(24)13-16)23(27)22-21(10-12-31-22)32(28,29)26-11-9-17-5-3-4-6-18(17)15-26/h3-8,10,12-13H,9,11,14-15H2,1-2H3
InChIKeyYESMKUUJXZAKJM-UHFFFAOYSA-N
MW474.58 g/mol
LogP3.91
Rot. Bonds6

About 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylthiophene-2-carboxamide

3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylthiophene-2-carboxamide (PubChem CID 43047453) has the molecular formula C23H23FN2O4S2 and a molecular weight of 474.58 g/mol. Its IUPAC name is 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylthiophene-2-carboxamide.

Molecular Properties

Compound Name3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylthiophene-2-carboxamide
PubChem CID43047453
Molecular FormulaC23H23FN2O4S2
Molecular Weight474.58 g/mol
Exact Mass474.11
IUPAC Name3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylthiophene-2-carboxamide
SMILESCOc1ccc(CN(C)C(=O)c2sccc2S(=O)(=O)N2CCc3ccccc3C2)cc1F
InChIInChI=1S/C23H23FN2O4S2/c1-25(14-16-7-8-20(30-2)19(24)13-16)23(27)22-21(10-12-31-22)32(28,29)26-11-9-17-5-3-4-6-18(17)15-26/h3-8,10,12-13H,9,11,14-15H2,1-2H3
InChIKeyYESMKUUJXZAKJM-UHFFFAOYSA-N
XLogP3.91
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.58
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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-ethyl-N-methylthiophene-2-carboxamide
CID 134005763
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-methyl-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide
CID 78832925
N-[(5-chloro-2-methoxyphenyl)methyl]-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophene-2-carboxamide
CID 112833779
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[(3,5-dimethoxyphenyl)methyl]thiophene-2-carboxamide
CID 46589963
3-(2,3-dihydroindol-1-ylsulfonyl)-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylbenzamide
CID 31916684
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-propan-2-ylthiophene-2-carboxamide
CID 46532010
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[2-(methylamino)ethyl]thiophene-2-carboxamide
CID 119502755
methyl 7-[[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophene-2-carbonyl]amino]heptanoate
CID 36625080
propan-2-yl 2-[[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophene-2-carbonyl]amino]acetate
CID 56536472
N-[(2-fluorophenyl)methyl]-N-methyl-3-piperidin-1-ylsulfonylthiophene-2-carboxamide
CID 32886702
N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-3-(4-methylphenyl)thiophene-2-carboxamide
CID 134052678

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylthiophene-2-carboxamide?
The IUPAC name of 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylthiophene-2-carboxamide (CID 43047453) is 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylthiophene-2-carboxamide.
What is the SMILES notation for 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylthiophene-2-carboxamide?
The canonical SMILES for 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylthiophene-2-carboxamide is COc1ccc(CN(C)C(=O)c2sccc2S(=O)(=O)N2CCc3ccccc3C2)cc1F.
What is the InChIKey of 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylthiophene-2-carboxamide?
The InChIKey is YESMKUUJXZAKJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN2O4S2/c1-25(14-16-7-8-20(30-2)19(24)13-16)23(27)22-21(10-12-31-22)32(28,29)26-11-9-17-5-3-4-6-18(17)15-26/h3-8,10,12-13H,9,11,14-15H2,1-2H3.
What are the key properties of 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylthiophene-2-carboxamide?
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylthiophene-2-carboxamide has a molecular weight of 474.58 g/mol, XLogP of 3.91, 6 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-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylthiophene-2-carboxamide is sourced from PubChem (CID 43047453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).