N-[2-(2,5-dimethylthiophen-3-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-2-carboxamide

C21H21N3O3S2 — CID 25297404

IUPACN-[2-(2,5-dimethylthiophen-3-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-2-carboxamide
SMILESCc1cc(S(=O)(=O)N2CCc3ccc(NC(=O)c4ccccn4)cc3C2)c(C)s1
InChIInChI=1S/C21H21N3O3S2/c1-14-11-20(15(2)28-14)29(26,27)24-10-8-16-6-7-18(12-17(16)13-24)23-21(25)19-5-3-4-9-22-19/h3-7,9,11-12H,8,10,13H2,1-2H3,(H,23,25)
InChIKeyRTSMIQUNUAKKLK-UHFFFAOYSA-N
MW427.55 g/mol
LogP3.76
Rot. Bonds4

About N-[2-(2,5-dimethylthiophen-3-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-2-carboxamide

N-[2-(2,5-dimethylthiophen-3-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-2-carboxamide (PubChem CID 25297404) has the molecular formula C21H21N3O3S2 and a molecular weight of 427.55 g/mol. Its IUPAC name is N-[2-(2,5-dimethylthiophen-3-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[2-(2,5-dimethylthiophen-3-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-2-carboxamide
PubChem CID25297404
Molecular FormulaC21H21N3O3S2
Molecular Weight427.55 g/mol
Exact Mass427.10
IUPAC NameN-[2-(2,5-dimethylthiophen-3-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-2-carboxamide
SMILESCc1cc(S(=O)(=O)N2CCc3ccc(NC(=O)c4ccccn4)cc3C2)c(C)s1
InChIInChI=1S/C21H21N3O3S2/c1-14-11-20(15(2)28-14)29(26,27)24-10-8-16-6-7-18(12-17(16)13-24)23-21(25)19-5-3-4-9-22-19/h3-7,9,11-12H,8,10,13H2,1-2H3,(H,23,25)
InChIKeyRTSMIQUNUAKKLK-UHFFFAOYSA-N
XLogP3.76
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(dimethylsulfamoyl)-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-2-carboxamide
CID 26396409
2-chloro-N-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]benzamide
CID 16930176
N-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3,4-dimethylbenzamide
CID 16930767
N-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-methylbenzamide
CID 16930795
N-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3,4-dichlorobenzamide
CID 16930749
2-methyl-N-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]benzamide
CID 16930116
N-[2-(1,3-thiazole-5-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-2-carboxamide
CID 42403418
N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)pyridine-2-carboxamide
CID 4811508
4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(3-methylphenyl)thiophene-2-carboxamide
CID 6503829
N-[2-(2,2-dimethyl-4-oxo-3H-pyran-6-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-2-carboxamide
CID 42286128
N-[2-(1-ethylpyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-2-carboxamide
CID 72891891
4-chloro-N-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]benzamide
CID 16930119

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,5-dimethylthiophen-3-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-2-carboxamide?
The IUPAC name of N-[2-(2,5-dimethylthiophen-3-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-2-carboxamide (CID 25297404) is N-[2-(2,5-dimethylthiophen-3-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-2-carboxamide.
What is the SMILES notation for N-[2-(2,5-dimethylthiophen-3-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-2-carboxamide?
The canonical SMILES for N-[2-(2,5-dimethylthiophen-3-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-2-carboxamide is Cc1cc(S(=O)(=O)N2CCc3ccc(NC(=O)c4ccccn4)cc3C2)c(C)s1.
What is the InChIKey of N-[2-(2,5-dimethylthiophen-3-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-2-carboxamide?
The InChIKey is RTSMIQUNUAKKLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3S2/c1-14-11-20(15(2)28-14)29(26,27)24-10-8-16-6-7-18(12-17(16)13-24)23-21(25)19-5-3-4-9-22-19/h3-7,9,11-12H,8,10,13H2,1-2H3,(H,23,25).
What are the key properties of N-[2-(2,5-dimethylthiophen-3-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-2-carboxamide?
N-[2-(2,5-dimethylthiophen-3-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-2-carboxamide has a molecular weight of 427.55 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,5-dimethylthiophen-3-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-2-carboxamide is sourced from PubChem (CID 25297404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).