(2R)-4-methylsulfanyl-2-(4,5,6,7-tetrahydro-1-benzothiophene-4-carbonylamino)butanoic acid

C14H19NO3S2 — CID 104906083

IUPAC(2R)-4-methylsulfanyl-2-(4,5,6,7-tetrahydro-1-benzothiophene-4-carbonylamino)butanoic acid
SMILESCSCC[C@@H](NC(=O)C1CCCc2sccc21)C(=O)O
InChIInChI=1S/C14H19NO3S2/c1-19-7-6-11(14(17)18)15-13(16)10-3-2-4-12-9(10)5-8-20-12/h5,8,10-11H,2-4,6-7H2,1H3,(H,15,16)(H,17,18)/t10?,11-/m1/s1
InChIKeyZJXBQHIEAHSSHS-RRKGBCIJSA-N
MW313.44 g/mol
LogP2.49
Rot. Bonds6

About (2R)-4-methylsulfanyl-2-(4,5,6,7-tetrahydro-1-benzothiophene-4-carbonylamino)butanoic acid

(2R)-4-methylsulfanyl-2-(4,5,6,7-tetrahydro-1-benzothiophene-4-carbonylamino)butanoic acid (PubChem CID 104906083) has the molecular formula C14H19NO3S2 and a molecular weight of 313.44 g/mol. Its IUPAC name is (2R)-4-methylsulfanyl-2-(4,5,6,7-tetrahydro-1-benzothiophene-4-carbonylamino)butanoic acid.

Molecular Properties

Compound Name(2R)-4-methylsulfanyl-2-(4,5,6,7-tetrahydro-1-benzothiophene-4-carbonylamino)butanoic acid
PubChem CID104906083
Molecular FormulaC14H19NO3S2
Molecular Weight313.44 g/mol
Exact Mass313.08
IUPAC Name(2R)-4-methylsulfanyl-2-(4,5,6,7-tetrahydro-1-benzothiophene-4-carbonylamino)butanoic acid
SMILESCSCC[C@@H](NC(=O)C1CCCc2sccc21)C(=O)O
InChIInChI=1S/C14H19NO3S2/c1-19-7-6-11(14(17)18)15-13(16)10-3-2-4-12-9(10)5-8-20-12/h5,8,10-11H,2-4,6-7H2,1H3,(H,15,16)(H,17,18)/t10?,11-/m1/s1
InChIKeyZJXBQHIEAHSSHS-RRKGBCIJSA-N
XLogP2.49
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R)-4-methylsulfanyl-2-(4,5,6,7-tetrahydro-1-benzothiophene-4-carbonylamino)butanoic acid with MolForge

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Related Compounds

N-(1-hydroxy-4-methylpentan-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide
CID 103820504
(2S)-4-methylsulfanyl-2-[(5-nitro-1,2,3,4-tetrahydronaphthalene-1-carbonyl)amino]butanoic acid
CID 67627619
2-(2,3-dihydro-1-benzothiophene-3-carbonylamino)-4-methylsulfanylbutanoic acid
CID 79212238
(2R)-4-methylsulfanyl-2-(1,2,3,4-tetrahydroquinoline-4-carbonylamino)butanoic acid
CID 104909225
(2S)-2-(cyclohexanecarbonylamino)-4-methylsulfanylbutanoic acid
CID 40617599
2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylcarbamoylamino)hexanoic acid
CID 62843727
(2R)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonylamino)-4-methylsulfanylbutanoic acid
CID 104909764
(2R)-4-methylsulfanyl-2-(thiolane-2-carbonylamino)butanoic acid
CID 104906552
N-(1-bromo-2-methylpropan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide
CID 114308036
(2R)-4-methylsulfanyl-2-(1,2,3,4-tetrahydronaphthalene-2-carbonylamino)butanoic acid
CID 107126374
(2R)-4-methylsulfanyl-2-(thiane-2-carbonylamino)butanoic acid
CID 104906428
N-(2-amino-2-ethylbutyl)-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide
CID 115305837

Frequently Asked Questions

What is the IUPAC name of (2R)-4-methylsulfanyl-2-(4,5,6,7-tetrahydro-1-benzothiophene-4-carbonylamino)butanoic acid?
The IUPAC name of (2R)-4-methylsulfanyl-2-(4,5,6,7-tetrahydro-1-benzothiophene-4-carbonylamino)butanoic acid (CID 104906083) is (2R)-4-methylsulfanyl-2-(4,5,6,7-tetrahydro-1-benzothiophene-4-carbonylamino)butanoic acid.
What is the SMILES notation for (2R)-4-methylsulfanyl-2-(4,5,6,7-tetrahydro-1-benzothiophene-4-carbonylamino)butanoic acid?
The canonical SMILES for (2R)-4-methylsulfanyl-2-(4,5,6,7-tetrahydro-1-benzothiophene-4-carbonylamino)butanoic acid is CSCC[C@@H](NC(=O)C1CCCc2sccc21)C(=O)O.
What is the InChIKey of (2R)-4-methylsulfanyl-2-(4,5,6,7-tetrahydro-1-benzothiophene-4-carbonylamino)butanoic acid?
The InChIKey is ZJXBQHIEAHSSHS-RRKGBCIJSA-N. The full InChI is InChI=1S/C14H19NO3S2/c1-19-7-6-11(14(17)18)15-13(16)10-3-2-4-12-9(10)5-8-20-12/h5,8,10-11H,2-4,6-7H2,1H3,(H,15,16)(H,17,18)/t10?,11-/m1/s1.
What are the key properties of (2R)-4-methylsulfanyl-2-(4,5,6,7-tetrahydro-1-benzothiophene-4-carbonylamino)butanoic acid?
(2R)-4-methylsulfanyl-2-(4,5,6,7-tetrahydro-1-benzothiophene-4-carbonylamino)butanoic acid has a molecular weight of 313.44 g/mol, XLogP of 2.49, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-methylsulfanyl-2-(4,5,6,7-tetrahydro-1-benzothiophene-4-carbonylamino)butanoic acid is sourced from PubChem (CID 104906083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).