2-(2,3-dihydro-1-benzothiophene-3-carbonylamino)-4-methylsulfanylbutanoic acid

C14H17NO3S2 — CID 79212238

IUPAC2-(2,3-dihydro-1-benzothiophene-3-carbonylamino)-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)C1CSc2ccccc21)C(=O)O
InChIInChI=1S/C14H17NO3S2/c1-19-7-6-11(14(17)18)15-13(16)10-8-20-12-5-3-2-4-9(10)12/h2-5,10-11H,6-8H2,1H3,(H,15,16)(H,17,18)
InChIKeyKYQKNHKPRVSANO-UHFFFAOYSA-N
MW311.43 g/mol
LogP2.20
Rot. Bonds6

About 2-(2,3-dihydro-1-benzothiophene-3-carbonylamino)-4-methylsulfanylbutanoic acid

2-(2,3-dihydro-1-benzothiophene-3-carbonylamino)-4-methylsulfanylbutanoic acid (PubChem CID 79212238) has the molecular formula C14H17NO3S2 and a molecular weight of 311.43 g/mol. Its IUPAC name is 2-(2,3-dihydro-1-benzothiophene-3-carbonylamino)-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-(2,3-dihydro-1-benzothiophene-3-carbonylamino)-4-methylsulfanylbutanoic acid
PubChem CID79212238
Molecular FormulaC14H17NO3S2
Molecular Weight311.43 g/mol
Exact Mass311.06
IUPAC Name2-(2,3-dihydro-1-benzothiophene-3-carbonylamino)-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)C1CSc2ccccc21)C(=O)O
InChIInChI=1S/C14H17NO3S2/c1-19-7-6-11(14(17)18)15-13(16)10-8-20-12-5-3-2-4-9(10)12/h2-5,10-11H,6-8H2,1H3,(H,15,16)(H,17,18)
InChIKeyKYQKNHKPRVSANO-UHFFFAOYSA-N
XLogP2.20
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-4-methylsulfanyl-2-(1,2,3,4-tetrahydroquinoline-4-carbonylamino)butanoic acid
CID 104909225
(2R)-3-[[(3S)-2,3-dihydro-1-benzothiophene-3-carbonyl]amino]-2-methylpropanoic acid
CID 124516129
2-(2,3-dihydro-1-benzothiophene-3-carbonylamino)-3,3-dimethylbutanoic acid
CID 79213216
(2R)-4-methylsulfanyl-2-(4,5,6,7-tetrahydro-1-benzothiophene-4-carbonylamino)butanoic acid
CID 104906083
N-(4-hydroxypentan-2-yl)-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 113376574
N-(1-bromopentan-3-yl)-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 113496387
N-(1-aminobutan-2-yl)-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 79214006
N-(1-bromobutan-2-yl)-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 114307545
(2S)-4-methylsulfanyl-2-[(5-nitro-1,2,3,4-tetrahydronaphthalene-1-carbonyl)amino]butanoic acid
CID 67627619
(2S)-2-(carbamoylamino)-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-4-methylsulfanylbutanamide
CID 94795884
(2R)-2-(carbamoylamino)-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-4-methylsulfanylbutanamide
CID 94795885
(2S)-2-(carbamoylamino)-N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-4-methylsulfanylbutanamide
CID 94795886

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1-benzothiophene-3-carbonylamino)-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-(2,3-dihydro-1-benzothiophene-3-carbonylamino)-4-methylsulfanylbutanoic acid (CID 79212238) is 2-(2,3-dihydro-1-benzothiophene-3-carbonylamino)-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-(2,3-dihydro-1-benzothiophene-3-carbonylamino)-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-(2,3-dihydro-1-benzothiophene-3-carbonylamino)-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)C1CSc2ccccc21)C(=O)O.
What is the InChIKey of 2-(2,3-dihydro-1-benzothiophene-3-carbonylamino)-4-methylsulfanylbutanoic acid?
The InChIKey is KYQKNHKPRVSANO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3S2/c1-19-7-6-11(14(17)18)15-13(16)10-8-20-12-5-3-2-4-9(10)12/h2-5,10-11H,6-8H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 2-(2,3-dihydro-1-benzothiophene-3-carbonylamino)-4-methylsulfanylbutanoic acid?
2-(2,3-dihydro-1-benzothiophene-3-carbonylamino)-4-methylsulfanylbutanoic acid has a molecular weight of 311.43 g/mol, XLogP of 2.20, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1-benzothiophene-3-carbonylamino)-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 79212238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).