ethyl 1-thiophen-3-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate

C16H17NO2S — CID 11623394

IUPACethyl 1-thiophen-3-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCCOC(=O)N1CCc2ccccc2C1c1ccsc1
InChIInChI=1S/C16H17NO2S/c1-2-19-16(18)17-9-7-12-5-3-4-6-14(12)15(17)13-8-10-20-11-13/h3-6,8,10-11,15H,2,7,9H2,1H3
InChIKeySMHCPBIVKAOIRG-UHFFFAOYSA-N
MW287.38 g/mol
LogP3.85
Rot. Bonds2

About ethyl 1-thiophen-3-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate

ethyl 1-thiophen-3-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 11623394) has the molecular formula C16H17NO2S and a molecular weight of 287.38 g/mol. Its IUPAC name is ethyl 1-thiophen-3-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-thiophen-3-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID11623394
Molecular FormulaC16H17NO2S
Molecular Weight287.38 g/mol
Exact Mass287.10
IUPAC Nameethyl 1-thiophen-3-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCCOC(=O)N1CCc2ccccc2C1c1ccsc1
InChIInChI=1S/C16H17NO2S/c1-2-19-16(18)17-9-7-12-5-3-4-6-14(12)15(17)13-8-10-20-11-13/h3-6,8,10-11,15H,2,7,9H2,1H3
InChIKeySMHCPBIVKAOIRG-UHFFFAOYSA-N
XLogP3.85
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-thiophen-3-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of ethyl 1-thiophen-3-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 11623394) is ethyl 1-thiophen-3-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for ethyl 1-thiophen-3-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for ethyl 1-thiophen-3-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate is CCOC(=O)N1CCc2ccccc2C1c1ccsc1.
What is the InChIKey of ethyl 1-thiophen-3-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is SMHCPBIVKAOIRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO2S/c1-2-19-16(18)17-9-7-12-5-3-4-6-14(12)15(17)13-8-10-20-11-13/h3-6,8,10-11,15H,2,7,9H2,1H3.
What are the key properties of ethyl 1-thiophen-3-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
ethyl 1-thiophen-3-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 287.38 g/mol, XLogP of 3.85, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-thiophen-3-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 11623394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).