(3S)-N-(1-methylsulfinylpropan-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

C14H20N2O2S — CID 104896892

IUPAC(3S)-N-(1-methylsulfinylpropan-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESCC(CS(C)=O)NC(=O)[C@@H]1Cc2ccccc2CN1
InChIInChI=1S/C14H20N2O2S/c1-10(9-19(2)18)16-14(17)13-7-11-5-3-4-6-12(11)8-15-13/h3-6,10,13,15H,7-9H2,1-2H3,(H,16,17)/t10?,13-,19?/m0/s1
InChIKeyXIZKTXXKKZGFQN-QXBOJUHISA-N
MW280.39 g/mol
LogP0.58
Rot. Bonds4

About (3S)-N-(1-methylsulfinylpropan-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

(3S)-N-(1-methylsulfinylpropan-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (PubChem CID 104896892) has the molecular formula C14H20N2O2S and a molecular weight of 280.39 g/mol. Its IUPAC name is (3S)-N-(1-methylsulfinylpropan-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(1-methylsulfinylpropan-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
PubChem CID104896892
Molecular FormulaC14H20N2O2S
Molecular Weight280.39 g/mol
Exact Mass280.12
IUPAC Name(3S)-N-(1-methylsulfinylpropan-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESCC(CS(C)=O)NC(=O)[C@@H]1Cc2ccccc2CN1
InChIInChI=1S/C14H20N2O2S/c1-10(9-19(2)18)16-14(17)13-7-11-5-3-4-6-12(11)8-15-13/h3-6,10,13,15H,7-9H2,1-2H3,(H,16,17)/t10?,13-,19?/m0/s1
InChIKeyXIZKTXXKKZGFQN-QXBOJUHISA-N
XLogP0.58
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-N-(5-methylhexan-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 61154225
(3S)-N-(1-hydroxypropan-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 104896123
3-(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)butanoic acid
CID 61162351
N-(1-methoxypropan-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 24693482
N-[1-(dimethylamino)propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 82945792
(3S)-N-(1-ethoxypropan-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 104896414
N-octan-2-yl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 43711414
(3S)-N-[(2S)-1-(hydroxyamino)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 56663413
N-(3-ethylpentan-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 63842151
N-(3-methylpentan-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 61464120
N-[1-(5-methylthiophen-2-yl)propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 119330940
(3S)-N-(1,1-dimethoxypropan-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 104896569

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(1-methylsulfinylpropan-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The IUPAC name of (3S)-N-(1-methylsulfinylpropan-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (CID 104896892) is (3S)-N-(1-methylsulfinylpropan-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-N-(1-methylsulfinylpropan-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The canonical SMILES for (3S)-N-(1-methylsulfinylpropan-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is CC(CS(C)=O)NC(=O)[C@@H]1Cc2ccccc2CN1.
What is the InChIKey of (3S)-N-(1-methylsulfinylpropan-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The InChIKey is XIZKTXXKKZGFQN-QXBOJUHISA-N. The full InChI is InChI=1S/C14H20N2O2S/c1-10(9-19(2)18)16-14(17)13-7-11-5-3-4-6-12(11)8-15-13/h3-6,10,13,15H,7-9H2,1-2H3,(H,16,17)/t10?,13-,19?/m0/s1.
What are the key properties of (3S)-N-(1-methylsulfinylpropan-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
(3S)-N-(1-methylsulfinylpropan-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide has a molecular weight of 280.39 g/mol, XLogP of 0.58, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(1-methylsulfinylpropan-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is sourced from PubChem (CID 104896892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).