3-[1-(6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl)ethylcarbamoylamino]propanoic acid

C13H18N2O4S — CID 122015221

IUPAC3-[1-(6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl)ethylcarbamoylamino]propanoic acid
SMILESCC(NC(=O)NCCC(=O)O)C1OCCc2sccc21
InChIInChI=1S/C13H18N2O4S/c1-8(15-13(18)14-5-2-11(16)17)12-9-4-7-20-10(9)3-6-19-12/h4,7-8,12H,2-3,5-6H2,1H3,(H,16,17)(H2,14,15,18)
InChIKeyNWZUECBPWZXHPB-UHFFFAOYSA-N
MW298.36 g/mol
LogP1.52
Rot. Bonds5

About 3-[1-(6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl)ethylcarbamoylamino]propanoic acid

3-[1-(6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl)ethylcarbamoylamino]propanoic acid (PubChem CID 122015221) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is 3-[1-(6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl)ethylcarbamoylamino]propanoic acid.

Molecular Properties

Compound Name3-[1-(6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl)ethylcarbamoylamino]propanoic acid
PubChem CID122015221
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Name3-[1-(6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl)ethylcarbamoylamino]propanoic acid
SMILESCC(NC(=O)NCCC(=O)O)C1OCCc2sccc21
InChIInChI=1S/C13H18N2O4S/c1-8(15-13(18)14-5-2-11(16)17)12-9-4-7-20-10(9)3-6-19-12/h4,7-8,12H,2-3,5-6H2,1H3,(H,16,17)(H2,14,15,18)
InChIKeyNWZUECBPWZXHPB-UHFFFAOYSA-N
XLogP1.52
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[(4R)-6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl]propanoic acid
CID 124710618
4-[[1-(6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl)ethylamino]methyl]benzoic acid
CID 122034712
N-[1-(6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl)ethyl]-3-(methylsulfanylmethyl)pyridine-2-carboxamide
CID 146088238
1-[1-(6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl)ethyl]-3-(5-methyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-7-yl)urea
CID 128618235
1-[1-(6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl)ethylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122015232
1-[[(4S)-6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl]methyl]-3-[(2S)-1-hydroxy-3-methylbutan-2-yl]urea
CID 96527607
1-[(4S)-6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl]-2-methylpropan-1-amine
CID 138602793
methyl (E)-4-[2-(6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl)propanoylamino]but-2-enoate
CID 146141879
acetic acid;4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyran
CID 21423152
N-[1-(6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl)ethyl]-2-(oxolan-3-yloxy)pyridine-4-carboxamide
CID 126802462
3-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoylamino]propanoic acid
CID 16784459
1-cyclopropyl-3-[[(4R)-6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl]methyl]-1-[(1R)-1-(furan-2-yl)ethyl]urea
CID 97048851

Frequently Asked Questions

What is the IUPAC name of 3-[1-(6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl)ethylcarbamoylamino]propanoic acid?
The IUPAC name of 3-[1-(6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl)ethylcarbamoylamino]propanoic acid (CID 122015221) is 3-[1-(6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl)ethylcarbamoylamino]propanoic acid.
What is the SMILES notation for 3-[1-(6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl)ethylcarbamoylamino]propanoic acid?
The canonical SMILES for 3-[1-(6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl)ethylcarbamoylamino]propanoic acid is CC(NC(=O)NCCC(=O)O)C1OCCc2sccc21.
What is the InChIKey of 3-[1-(6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl)ethylcarbamoylamino]propanoic acid?
The InChIKey is NWZUECBPWZXHPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-8(15-13(18)14-5-2-11(16)17)12-9-4-7-20-10(9)3-6-19-12/h4,7-8,12H,2-3,5-6H2,1H3,(H,16,17)(H2,14,15,18).
What are the key properties of 3-[1-(6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl)ethylcarbamoylamino]propanoic acid?
3-[1-(6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl)ethylcarbamoylamino]propanoic acid has a molecular weight of 298.36 g/mol, XLogP of 1.52, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl)ethylcarbamoylamino]propanoic acid is sourced from PubChem (CID 122015221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).