methyl 5-(1-amino-5-morpholin-4-yl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinolin-2-yl)furan-2-carboxylate

C21H23N3O4S — CID 658104

IUPACmethyl 5-(1-amino-5-morpholin-4-yl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinolin-2-yl)furan-2-carboxylate
SMILESCOC(=O)c1ccc(-c2sc3nc(N4CCOCC4)c4c(c3c2N)CCCC4)o1
InChIInChI=1S/C21H23N3O4S/c1-26-21(25)15-7-6-14(28-15)18-17(22)16-12-4-2-3-5-13(12)19(23-20(16)29-18)24-8-10-27-11-9-24/h6-7H,2-5,8-11,22H2,1H3
InChIKeyPTCFPQFBIUFIAV-UHFFFAOYSA-N
MW413.50 g/mol
LogP3.64
Rot. Bonds3

About methyl 5-(1-amino-5-morpholin-4-yl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinolin-2-yl)furan-2-carboxylate

methyl 5-(1-amino-5-morpholin-4-yl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinolin-2-yl)furan-2-carboxylate (PubChem CID 658104) has the molecular formula C21H23N3O4S and a molecular weight of 413.50 g/mol. Its IUPAC name is methyl 5-(1-amino-5-morpholin-4-yl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinolin-2-yl)furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(1-amino-5-morpholin-4-yl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinolin-2-yl)furan-2-carboxylate
PubChem CID658104
Molecular FormulaC21H23N3O4S
Molecular Weight413.50 g/mol
Exact Mass413.14
IUPAC Namemethyl 5-(1-amino-5-morpholin-4-yl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinolin-2-yl)furan-2-carboxylate
SMILESCOC(=O)c1ccc(-c2sc3nc(N4CCOCC4)c4c(c3c2N)CCCC4)o1
InChIInChI=1S/C21H23N3O4S/c1-26-21(25)15-7-6-14(28-15)18-17(22)16-12-4-2-3-5-13(12)19(23-20(16)29-18)24-8-10-27-11-9-24/h6-7H,2-5,8-11,22H2,1H3
InChIKeyPTCFPQFBIUFIAV-UHFFFAOYSA-N
XLogP3.64
TPSA90.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 5-(1-amino-5-morpholin-4-yl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinolin-2-yl)furan-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(1-amino-5-morpholin-4-yl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinolin-2-yl)furan-2-carboxylate?
The IUPAC name of methyl 5-(1-amino-5-morpholin-4-yl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinolin-2-yl)furan-2-carboxylate (CID 658104) is methyl 5-(1-amino-5-morpholin-4-yl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinolin-2-yl)furan-2-carboxylate.
What is the SMILES notation for methyl 5-(1-amino-5-morpholin-4-yl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinolin-2-yl)furan-2-carboxylate?
The canonical SMILES for methyl 5-(1-amino-5-morpholin-4-yl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinolin-2-yl)furan-2-carboxylate is COC(=O)c1ccc(-c2sc3nc(N4CCOCC4)c4c(c3c2N)CCCC4)o1.
What is the InChIKey of methyl 5-(1-amino-5-morpholin-4-yl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinolin-2-yl)furan-2-carboxylate?
The InChIKey is PTCFPQFBIUFIAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4S/c1-26-21(25)15-7-6-14(28-15)18-17(22)16-12-4-2-3-5-13(12)19(23-20(16)29-18)24-8-10-27-11-9-24/h6-7H,2-5,8-11,22H2,1H3.
What are the key properties of methyl 5-(1-amino-5-morpholin-4-yl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinolin-2-yl)furan-2-carboxylate?
methyl 5-(1-amino-5-morpholin-4-yl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinolin-2-yl)furan-2-carboxylate has a molecular weight of 413.50 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(1-amino-5-morpholin-4-yl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinolin-2-yl)furan-2-carboxylate is sourced from PubChem (CID 658104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).