(3S)-2-(5-methylthiophen-2-yl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

C15H16N2O3S2 — CID 55935678

IUPAC(3S)-2-(5-methylthiophen-2-yl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@H]2C(N)=O)s1
InChIInChI=1S/C15H16N2O3S2/c1-10-6-7-14(21-10)22(19,20)17-9-12-5-3-2-4-11(12)8-13(17)15(16)18/h2-7,13H,8-9H2,1H3,(H2,16,18)/t13-/m0/s1
InChIKeyCCOGIMSJMHLAPX-ZDUSSCGKSA-N
MW336.44 g/mol
LogP1.66
Rot. Bonds3

About (3S)-2-(5-methylthiophen-2-yl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3S)-2-(5-methylthiophen-2-yl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 55935678) has the molecular formula C15H16N2O3S2 and a molecular weight of 336.44 g/mol. Its IUPAC name is (3S)-2-(5-methylthiophen-2-yl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-2-(5-methylthiophen-2-yl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID55935678
Molecular FormulaC15H16N2O3S2
Molecular Weight336.44 g/mol
Exact Mass336.06
IUPAC Name(3S)-2-(5-methylthiophen-2-yl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@H]2C(N)=O)s1
InChIInChI=1S/C15H16N2O3S2/c1-10-6-7-14(21-10)22(19,20)17-9-12-5-3-2-4-11(12)8-13(17)15(16)18/h2-7,13H,8-9H2,1H3,(H2,16,18)/t13-/m0/s1
InChIKeyCCOGIMSJMHLAPX-ZDUSSCGKSA-N
XLogP1.66
TPSA80.47 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 ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2938689
2-(2,3,4,5,6-pentamethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 42888418
(3S)-2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55935078
(3S)-2-(dimethylsulfamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 47081758
(3S)-2-(5-fluoro-2-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 39626541
methyl 4-[(3-carbamoyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoate
CID 42888455
(3S)-2-(1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 49454428
(3R)-2-(5-pyridin-2-ylthiophen-2-yl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 10621006
(3R)-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 59118666
methyl 3-[4-[[(3S)-3-carbamoyl-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]propanoate
CID 47080063
(3S)-2-(3-chloropropylsulfonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 61143023
(3S)-2-(3-chloro-2-methylpropyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 79555256

Frequently Asked Questions

What is the IUPAC name of (3S)-2-(5-methylthiophen-2-yl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3S)-2-(5-methylthiophen-2-yl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 55935678) is (3S)-2-(5-methylthiophen-2-yl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-2-(5-methylthiophen-2-yl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3S)-2-(5-methylthiophen-2-yl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is Cc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@H]2C(N)=O)s1.
What is the InChIKey of (3S)-2-(5-methylthiophen-2-yl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is CCOGIMSJMHLAPX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H16N2O3S2/c1-10-6-7-14(21-10)22(19,20)17-9-12-5-3-2-4-11(12)8-13(17)15(16)18/h2-7,13H,8-9H2,1H3,(H2,16,18)/t13-/m0/s1.
What are the key properties of (3S)-2-(5-methylthiophen-2-yl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3S)-2-(5-methylthiophen-2-yl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 336.44 g/mol, XLogP of 1.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-(5-methylthiophen-2-yl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 55935678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).