1-amino-5-ethyl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carboxylate

C14H15N2O2S- — CID 7366085

IUPAC1-amino-5-ethyl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carboxylate
SMILESCCc1nc2sc(C(=O)[O-])c(N)c2c2c1CCCC2
InChIInChI=1S/C14H16N2O2S/c1-2-9-7-5-3-4-6-8(7)10-11(15)12(14(17)18)19-13(10)16-9/h2-6,15H2,1H3,(H,17,18)/p-1
InChIKeyNLKHZGNXXAIIRS-UHFFFAOYSA-M
MW275.35 g/mol
LogP1.68
Rot. Bonds2

About 1-amino-5-ethyl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carboxylate

1-amino-5-ethyl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carboxylate (PubChem CID 7366085) has the molecular formula C14H15N2O2S- and a molecular weight of 275.35 g/mol. Its IUPAC name is 1-amino-5-ethyl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carboxylate.

Molecular Properties

Compound Name1-amino-5-ethyl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carboxylate
PubChem CID7366085
Molecular FormulaC14H15N2O2S-
Molecular Weight275.35 g/mol
Exact Mass275.09
IUPAC Name1-amino-5-ethyl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carboxylate
SMILESCCc1nc2sc(C(=O)[O-])c(N)c2c2c1CCCC2
InChIInChI=1S/C14H16N2O2S/c1-2-9-7-5-3-4-6-8(7)10-11(15)12(14(17)18)19-13(10)16-9/h2-6,15H2,1H3,(H,17,18)/p-1
InChIKeyNLKHZGNXXAIIRS-UHFFFAOYSA-M
XLogP1.68
TPSA79.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_acid_D(2)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-amino-5-ethyl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carboxylate?
The IUPAC name of 1-amino-5-ethyl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carboxylate (CID 7366085) is 1-amino-5-ethyl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carboxylate.
What is the SMILES notation for 1-amino-5-ethyl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carboxylate?
The canonical SMILES for 1-amino-5-ethyl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carboxylate is CCc1nc2sc(C(=O)[O-])c(N)c2c2c1CCCC2.
What is the InChIKey of 1-amino-5-ethyl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carboxylate?
The InChIKey is NLKHZGNXXAIIRS-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H16N2O2S/c1-2-9-7-5-3-4-6-8(7)10-11(15)12(14(17)18)19-13(10)16-9/h2-6,15H2,1H3,(H,17,18)/p-1.
What are the key properties of 1-amino-5-ethyl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carboxylate?
1-amino-5-ethyl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carboxylate has a molecular weight of 275.35 g/mol, XLogP of 1.68, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-5-ethyl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carboxylate is sourced from PubChem (CID 7366085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).