ethyl 3-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-ylmethylamino)propanoate

C13H19NO3S — CID 53397588

IUPACethyl 3-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-ylmethylamino)propanoate
SMILESCCOC(=O)CCNCc1cc2c(s1)CCOC2
InChIInChI=1S/C13H19NO3S/c1-2-17-13(15)3-5-14-8-11-7-10-9-16-6-4-12(10)18-11/h7,14H,2-6,8-9H2,1H3
InChIKeyMALDUHGXIZULTI-UHFFFAOYSA-N
MW269.37 g/mol
LogP1.86
Rot. Bonds6

About ethyl 3-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-ylmethylamino)propanoate

ethyl 3-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-ylmethylamino)propanoate (PubChem CID 53397588) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is ethyl 3-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-ylmethylamino)propanoate.

Molecular Properties

Compound Nameethyl 3-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-ylmethylamino)propanoate
PubChem CID53397588
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC Nameethyl 3-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-ylmethylamino)propanoate
SMILESCCOC(=O)CCNCc1cc2c(s1)CCOC2
InChIInChI=1S/C13H19NO3S/c1-2-17-13(15)3-5-14-8-11-7-10-9-16-6-4-12(10)18-11/h7,14H,2-6,8-9H2,1H3
InChIKeyMALDUHGXIZULTI-UHFFFAOYSA-N
XLogP1.86
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-ylmethylamino)propanoate?
The IUPAC name of ethyl 3-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-ylmethylamino)propanoate (CID 53397588) is ethyl 3-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-ylmethylamino)propanoate.
What is the SMILES notation for ethyl 3-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-ylmethylamino)propanoate?
The canonical SMILES for ethyl 3-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-ylmethylamino)propanoate is CCOC(=O)CCNCc1cc2c(s1)CCOC2.
What is the InChIKey of ethyl 3-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-ylmethylamino)propanoate?
The InChIKey is MALDUHGXIZULTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3S/c1-2-17-13(15)3-5-14-8-11-7-10-9-16-6-4-12(10)18-11/h7,14H,2-6,8-9H2,1H3.
What are the key properties of ethyl 3-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-ylmethylamino)propanoate?
ethyl 3-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-ylmethylamino)propanoate has a molecular weight of 269.37 g/mol, XLogP of 1.86, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-ylmethylamino)propanoate is sourced from PubChem (CID 53397588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).