(2R)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonylamino)-4-methylsulfanylbutanoic acid

C13H18N2O3S2 — CID 104909764

IUPAC(2R)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonylamino)-4-methylsulfanylbutanoic acid
SMILESCSCC[C@@H](NC(=O)N1CCc2sccc2C1)C(=O)O
InChIInChI=1S/C13H18N2O3S2/c1-19-6-4-10(12(16)17)14-13(18)15-5-2-11-9(8-15)3-7-20-11/h3,7,10H,2,4-6,8H2,1H3,(H,14,18)(H,16,17)/t10-/m1/s1
InChIKeyTYCURXLNKBTOHE-SNVBAGLBSA-N
MW314.43 g/mol
LogP2.02
Rot. Bonds5

About (2R)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonylamino)-4-methylsulfanylbutanoic acid

(2R)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonylamino)-4-methylsulfanylbutanoic acid (PubChem CID 104909764) has the molecular formula C13H18N2O3S2 and a molecular weight of 314.43 g/mol. Its IUPAC name is (2R)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonylamino)-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonylamino)-4-methylsulfanylbutanoic acid
PubChem CID104909764
Molecular FormulaC13H18N2O3S2
Molecular Weight314.43 g/mol
Exact Mass314.08
IUPAC Name(2R)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonylamino)-4-methylsulfanylbutanoic acid
SMILESCSCC[C@@H](NC(=O)N1CCc2sccc2C1)C(=O)O
InChIInChI=1S/C13H18N2O3S2/c1-19-6-4-10(12(16)17)14-13(18)15-5-2-11-9(8-15)3-7-20-11/h3,7,10H,2,4-6,8H2,1H3,(H,14,18)(H,16,17)/t10-/m1/s1
InChIKeyTYCURXLNKBTOHE-SNVBAGLBSA-N
XLogP2.02
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonylamino)-4-methylsulfanylbutanoic acid with MolForge

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Related Compounds

(2S)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonylamino)hexanoic acid
CID 107145271
(2S)-2-[(4-methylpiperazine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 2017199
(2R)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonylamino)-3,3-dimethylbutanoic acid
CID 103927461
2-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonylamino)-3-hydroxybutanoic acid
CID 61187266
2-bromo-N-[(2R)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 30454991
2-[[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]amino]pentanoic acid
CID 43631475
2-(6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carbonylamino)-4-methylsulfanylbutanoic acid
CID 63026560
2-[(4-tert-butyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 114460587
2-[(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 102891217
(2R)-2-[(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 102891058
4-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonylamino)-5-phenylpentanoic acid
CID 122027205
2-[(3-hydroxypyrrolidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 62942124

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonylamino)-4-methylsulfanylbutanoic acid?
The IUPAC name of (2R)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonylamino)-4-methylsulfanylbutanoic acid (CID 104909764) is (2R)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonylamino)-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2R)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonylamino)-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2R)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonylamino)-4-methylsulfanylbutanoic acid is CSCC[C@@H](NC(=O)N1CCc2sccc2C1)C(=O)O.
What is the InChIKey of (2R)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonylamino)-4-methylsulfanylbutanoic acid?
The InChIKey is TYCURXLNKBTOHE-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H18N2O3S2/c1-19-6-4-10(12(16)17)14-13(18)15-5-2-11-9(8-15)3-7-20-11/h3,7,10H,2,4-6,8H2,1H3,(H,14,18)(H,16,17)/t10-/m1/s1.
What are the key properties of (2R)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonylamino)-4-methylsulfanylbutanoic acid?
(2R)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonylamino)-4-methylsulfanylbutanoic acid has a molecular weight of 314.43 g/mol, XLogP of 2.02, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonylamino)-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 104909764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).