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

C21H20N2O3S2 — CID 6503829

IUPAC4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(3-methylphenyl)thiophene-2-carboxamide
SMILESCc1cccc(NC(=O)c2cc(S(=O)(=O)N3CCc4ccccc4C3)cs2)c1
InChIInChI=1S/C21H20N2O3S2/c1-15-5-4-8-18(11-15)22-21(24)20-12-19(14-27-20)28(25,26)23-10-9-16-6-2-3-7-17(16)13-23/h2-8,11-12,14H,9-10,13H2,1H3,(H,22,24)
InChIKeyKWWVWKHZQIVRLH-UHFFFAOYSA-N
MW412.54 g/mol
LogP4.06
Rot. Bonds4

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

4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(3-methylphenyl)thiophene-2-carboxamide (PubChem CID 6503829) has the molecular formula C21H20N2O3S2 and a molecular weight of 412.54 g/mol. Its IUPAC name is 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(3-methylphenyl)thiophene-2-carboxamide.

Molecular Properties

Compound Name4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(3-methylphenyl)thiophene-2-carboxamide
PubChem CID6503829
Molecular FormulaC21H20N2O3S2
Molecular Weight412.54 g/mol
Exact Mass412.09
IUPAC Name4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(3-methylphenyl)thiophene-2-carboxamide
SMILESCc1cccc(NC(=O)c2cc(S(=O)(=O)N3CCc4ccccc4C3)cs2)c1
InChIInChI=1S/C21H20N2O3S2/c1-15-5-4-8-18(11-15)22-21(24)20-12-19(14-27-20)28(25,26)23-10-9-16-6-2-3-7-17(16)13-23/h2-8,11-12,14H,9-10,13H2,1H3,(H,22,24)
InChIKeyKWWVWKHZQIVRLH-UHFFFAOYSA-N
XLogP4.06
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.54
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(1,3-thiazol-2-yl)thiophene-2-carboxamide
CID 6503814
N-cyclopentyl-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophene-2-carboxamide
CID 6503835
N-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-methylbenzamide
CID 16930795
4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(thiophen-2-ylmethyl)thiophene-2-carboxamide
CID 6503837
N-(3-bromophenyl)-4-piperidin-1-ylsulfonylthiophene-2-carboxamide
CID 171989504
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(3-methylphenyl)propanamide
CID 110342760
N-[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-3-methylbenzamide
CID 16930540
N-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3,4-dimethylbenzamide
CID 16930767
2-methyl-N-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]benzamide
CID 16930116
N-(3-acetylphenyl)-2-chloro-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide
CID 16552776
2-chloro-N-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]benzamide
CID 16930176
3-methyl-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
CID 16930082

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(3-methylphenyl)thiophene-2-carboxamide?
The IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(3-methylphenyl)thiophene-2-carboxamide (CID 6503829) is 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(3-methylphenyl)thiophene-2-carboxamide.
What is the SMILES notation for 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(3-methylphenyl)thiophene-2-carboxamide?
The canonical SMILES for 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(3-methylphenyl)thiophene-2-carboxamide is Cc1cccc(NC(=O)c2cc(S(=O)(=O)N3CCc4ccccc4C3)cs2)c1.
What is the InChIKey of 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(3-methylphenyl)thiophene-2-carboxamide?
The InChIKey is KWWVWKHZQIVRLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O3S2/c1-15-5-4-8-18(11-15)22-21(24)20-12-19(14-27-20)28(25,26)23-10-9-16-6-2-3-7-17(16)13-23/h2-8,11-12,14H,9-10,13H2,1H3,(H,22,24).
What are the key properties of 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(3-methylphenyl)thiophene-2-carboxamide?
4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(3-methylphenyl)thiophene-2-carboxamide has a molecular weight of 412.54 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(3-methylphenyl)thiophene-2-carboxamide is sourced from PubChem (CID 6503829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).