(3R)-N-methyl-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

C15H16N2O3S2 — CID 712805

IUPAC(3R)-N-methyl-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCNC(=O)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1cccs1
InChIInChI=1S/C15H16N2O3S2/c1-16-15(18)13-9-11-5-2-3-6-12(11)10-17(13)22(19,20)14-7-4-8-21-14/h2-8,13H,9-10H2,1H3,(H,16,18)/t13-/m1/s1
InChIKeyQSOLRZIQJXDEMJ-CYBMUJFWSA-N
MW336.44 g/mol
LogP1.61
Rot. Bonds3

About (3R)-N-methyl-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3R)-N-methyl-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 712805) has the molecular formula C15H16N2O3S2 and a molecular weight of 336.44 g/mol. Its IUPAC name is (3R)-N-methyl-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-methyl-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID712805
Molecular FormulaC15H16N2O3S2
Molecular Weight336.44 g/mol
Exact Mass336.06
IUPAC Name(3R)-N-methyl-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCNC(=O)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1cccs1
InChIInChI=1S/C15H16N2O3S2/c1-16-15(18)13-9-11-5-2-3-6-12(11)10-17(13)22(19,20)14-7-4-8-21-14/h2-8,13H,9-10H2,1H3,(H,16,18)/t13-/m1/s1
InChIKeyQSOLRZIQJXDEMJ-CYBMUJFWSA-N
XLogP1.61
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-Thienylsulfonyl)-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide
CID 2938689
4-(3,4-dihydroisoquinolin-2(1H)-ylsulfonyl)thiophene-2-carboxamide
CID 6486036
2-(5-chlorothiophen-2-yl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 16298387
N-[(4-methylphenyl)methyl]-4-[(thiophene-2-sulfonamido)methyl]cyclohexane-1-carboxamide
CID 5322912
N-benzyl-4-[(thiophen-2-ylsulfonylamino)methyl]cyclohexane-1-carboxamide
CID 5322919
N~1~-benzyl-N~1~-methyl-N~2~-(thien-2-ylsulfonyl)valinamide
CID 6619218
Azepan-1-yl-[2-(thiophene-2-sulfonyl)-1,2,3,4-tetrahydro-isoquinolin-3-yl]-methanone
CID 647556
Ethyl ({[2-(2-thienylsulfonyl)-1,2,3,4-tetrahydro-3-isoquinolinyl]carbonyl}amino)acetate
CID 2937314
N-methyl-2-(2-thienylsulfonyl)-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide
CID 4013980
3-phenyl-N-(4-phenylbutan-2-yl)-2-(thiophen-2-ylsulfonylamino)propanamide
CID 4084131
2-Methylphenyl 4-(2-thienylsulfonyl)piperazinyl ketone
CID 4827279
N-(2-methylcyclohexyl)-3-phenyl-2-(thiophen-2-ylsulfonylamino)propanamide
CID 9551087

Frequently Asked Questions

What is the IUPAC name of (3R)-N-methyl-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3R)-N-methyl-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 712805) is (3R)-N-methyl-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3R)-N-methyl-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3R)-N-methyl-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is CNC(=O)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1cccs1.
What is the InChIKey of (3R)-N-methyl-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is QSOLRZIQJXDEMJ-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H16N2O3S2/c1-16-15(18)13-9-11-5-2-3-6-12(11)10-17(13)22(19,20)14-7-4-8-21-14/h2-8,13H,9-10H2,1H3,(H,16,18)/t13-/m1/s1.
What are the key properties of (3R)-N-methyl-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3R)-N-methyl-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 336.44 g/mol, XLogP of 1.61, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-methyl-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 712805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).