3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(2-ethoxy-4-methylphenyl)thiophene-2-carboxamide

C23H24N2O4S2 — CID 112846299

IUPAC3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(2-ethoxy-4-methylphenyl)thiophene-2-carboxamide
SMILESCCOc1cc(C)ccc1NC(=O)c1sccc1S(=O)(=O)N1CCc2ccccc2C1
InChIInChI=1S/C23H24N2O4S2/c1-3-29-20-14-16(2)8-9-19(20)24-23(26)22-21(11-13-30-22)31(27,28)25-12-10-17-6-4-5-7-18(17)15-25/h4-9,11,13-14H,3,10,12,15H2,1-2H3,(H,24,26)
InChIKeyREGIOLUWGDTOIV-UHFFFAOYSA-N
MW456.59 g/mol
LogP4.45
Rot. Bonds6

About 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(2-ethoxy-4-methylphenyl)thiophene-2-carboxamide

3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(2-ethoxy-4-methylphenyl)thiophene-2-carboxamide (PubChem CID 112846299) has the molecular formula C23H24N2O4S2 and a molecular weight of 456.59 g/mol. Its IUPAC name is 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(2-ethoxy-4-methylphenyl)thiophene-2-carboxamide.

Molecular Properties

Compound Name3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(2-ethoxy-4-methylphenyl)thiophene-2-carboxamide
PubChem CID112846299
Molecular FormulaC23H24N2O4S2
Molecular Weight456.59 g/mol
Exact Mass456.12
IUPAC Name3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(2-ethoxy-4-methylphenyl)thiophene-2-carboxamide
SMILESCCOc1cc(C)ccc1NC(=O)c1sccc1S(=O)(=O)N1CCc2ccccc2C1
InChIInChI=1S/C23H24N2O4S2/c1-3-29-20-14-16(2)8-9-19(20)24-23(26)22-21(11-13-30-22)31(27,28)25-12-10-17-6-4-5-7-18(17)15-25/h4-9,11,13-14H,3,10,12,15H2,1-2H3,(H,24,26)
InChIKeyREGIOLUWGDTOIV-UHFFFAOYSA-N
XLogP4.45
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.59
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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
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
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-[3-[ethyl(methylsulfonyl)amino]propyl]thiophene-2-carboxamide
CID 55978797
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-ethyl-N-methylthiophene-2-carboxamide
CID 134005763
3-[[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophene-2-carbonyl]amino]propanoic acid
CID 119177536
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-(2-pyridin-2-ylethyl)thiophene-2-carboxamide
CID 39897883
methyl 7-[[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophene-2-carbonyl]amino]heptanoate
CID 36625080
N-(3-amino-2-methylpropyl)-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophene-2-carboxamide
CID 119996353

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(2-ethoxy-4-methylphenyl)thiophene-2-carboxamide?
The IUPAC name of 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(2-ethoxy-4-methylphenyl)thiophene-2-carboxamide (CID 112846299) is 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(2-ethoxy-4-methylphenyl)thiophene-2-carboxamide.
What is the SMILES notation for 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(2-ethoxy-4-methylphenyl)thiophene-2-carboxamide?
The canonical SMILES for 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(2-ethoxy-4-methylphenyl)thiophene-2-carboxamide is CCOc1cc(C)ccc1NC(=O)c1sccc1S(=O)(=O)N1CCc2ccccc2C1.
What is the InChIKey of 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(2-ethoxy-4-methylphenyl)thiophene-2-carboxamide?
The InChIKey is REGIOLUWGDTOIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O4S2/c1-3-29-20-14-16(2)8-9-19(20)24-23(26)22-21(11-13-30-22)31(27,28)25-12-10-17-6-4-5-7-18(17)15-25/h4-9,11,13-14H,3,10,12,15H2,1-2H3,(H,24,26).
What are the key properties of 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(2-ethoxy-4-methylphenyl)thiophene-2-carboxamide?
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(2-ethoxy-4-methylphenyl)thiophene-2-carboxamide has a molecular weight of 456.59 g/mol, XLogP of 4.45, 6 rotatable bonds, 1 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-ethoxy-4-methylphenyl)thiophene-2-carboxamide is sourced from PubChem (CID 112846299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).