propan-2-yl 1-amino-5-(thiophen-2-ylmethyl)-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carboxylate

C20H22N2O2S2 — CID 23475241

IUPACpropan-2-yl 1-amino-5-(thiophen-2-ylmethyl)-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carboxylate
SMILESCC(C)OC(=O)c1sc2nc(Cc3cccs3)c3c(c2c1N)CCCC3
InChIInChI=1S/C20H22N2O2S2/c1-11(2)24-20(23)18-17(21)16-14-8-4-3-7-13(14)15(22-19(16)26-18)10-12-6-5-9-25-12/h5-6,9,11H,3-4,7-8,10,21H2,1-2H3
InChIKeyWUXIUFSRUWEJFC-UHFFFAOYSA-N
MW386.54 g/mol
LogP4.97
Rot. Bonds4

About propan-2-yl 1-amino-5-(thiophen-2-ylmethyl)-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carboxylate

propan-2-yl 1-amino-5-(thiophen-2-ylmethyl)-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carboxylate (PubChem CID 23475241) has the molecular formula C20H22N2O2S2 and a molecular weight of 386.54 g/mol. Its IUPAC name is propan-2-yl 1-amino-5-(thiophen-2-ylmethyl)-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 1-amino-5-(thiophen-2-ylmethyl)-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carboxylate
PubChem CID23475241
Molecular FormulaC20H22N2O2S2
Molecular Weight386.54 g/mol
Exact Mass386.11
IUPAC Namepropan-2-yl 1-amino-5-(thiophen-2-ylmethyl)-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carboxylate
SMILESCC(C)OC(=O)c1sc2nc(Cc3cccs3)c3c(c2c1N)CCCC3
InChIInChI=1S/C20H22N2O2S2/c1-11(2)24-20(23)18-17(21)16-14-8-4-3-7-13(14)15(22-19(16)26-18)10-12-6-5-9-25-12/h5-6,9,11H,3-4,7-8,10,21H2,1-2H3
InChIKeyWUXIUFSRUWEJFC-UHFFFAOYSA-N
XLogP4.97
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.54
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 1-amino-5-(thiophen-2-ylmethyl)-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carboxylate?
The IUPAC name of propan-2-yl 1-amino-5-(thiophen-2-ylmethyl)-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carboxylate (CID 23475241) is propan-2-yl 1-amino-5-(thiophen-2-ylmethyl)-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carboxylate.
What is the SMILES notation for propan-2-yl 1-amino-5-(thiophen-2-ylmethyl)-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carboxylate?
The canonical SMILES for propan-2-yl 1-amino-5-(thiophen-2-ylmethyl)-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carboxylate is CC(C)OC(=O)c1sc2nc(Cc3cccs3)c3c(c2c1N)CCCC3.
What is the InChIKey of propan-2-yl 1-amino-5-(thiophen-2-ylmethyl)-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carboxylate?
The InChIKey is WUXIUFSRUWEJFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O2S2/c1-11(2)24-20(23)18-17(21)16-14-8-4-3-7-13(14)15(22-19(16)26-18)10-12-6-5-9-25-12/h5-6,9,11H,3-4,7-8,10,21H2,1-2H3.
What are the key properties of propan-2-yl 1-amino-5-(thiophen-2-ylmethyl)-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carboxylate?
propan-2-yl 1-amino-5-(thiophen-2-ylmethyl)-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carboxylate has a molecular weight of 386.54 g/mol, XLogP of 4.97, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 1-amino-5-(thiophen-2-ylmethyl)-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carboxylate is sourced from PubChem (CID 23475241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).