ethyl 4-[(1-amino-5-morpholin-4-yl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carbonyl)amino]benzoate

C25H28N4O4S — CID 3714386

IUPACethyl 4-[(1-amino-5-morpholin-4-yl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carbonyl)amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2sc3nc(N4CCOCC4)c4c(c3c2N)CCCC4)cc1
InChIInChI=1S/C25H28N4O4S/c1-2-33-25(31)15-7-9-16(10-8-15)27-23(30)21-20(26)19-17-5-3-4-6-18(17)22(28-24(19)34-21)29-11-13-32-14-12-29/h7-10H,2-6,11-14,26H2,1H3,(H,27,30)
InChIKeyGHLSOIUTNATWJF-UHFFFAOYSA-N
MW480.59 g/mol
LogP4.02
Rot. Bonds5

About ethyl 4-[(1-amino-5-morpholin-4-yl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carbonyl)amino]benzoate

ethyl 4-[(1-amino-5-morpholin-4-yl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carbonyl)amino]benzoate (PubChem CID 3714386) has the molecular formula C25H28N4O4S and a molecular weight of 480.59 g/mol. Its IUPAC name is ethyl 4-[(1-amino-5-morpholin-4-yl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carbonyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(1-amino-5-morpholin-4-yl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carbonyl)amino]benzoate
PubChem CID3714386
Molecular FormulaC25H28N4O4S
Molecular Weight480.59 g/mol
Exact Mass480.18
IUPAC Nameethyl 4-[(1-amino-5-morpholin-4-yl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carbonyl)amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2sc3nc(N4CCOCC4)c4c(c3c2N)CCCC4)cc1
InChIInChI=1S/C25H28N4O4S/c1-2-33-25(31)15-7-9-16(10-8-15)27-23(30)21-20(26)19-17-5-3-4-6-18(17)22(28-24(19)34-21)29-11-13-32-14-12-29/h7-10H,2-6,11-14,26H2,1H3,(H,27,30)
InChIKeyGHLSOIUTNATWJF-UHFFFAOYSA-N
XLogP4.02
TPSA106.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.59
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[(1-amino-5-morpholin-4-yl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carbonyl)amino]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(1-amino-5-morpholin-4-yl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carbonyl)amino]benzoate?
The IUPAC name of ethyl 4-[(1-amino-5-morpholin-4-yl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carbonyl)amino]benzoate (CID 3714386) is ethyl 4-[(1-amino-5-morpholin-4-yl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carbonyl)amino]benzoate.
What is the SMILES notation for ethyl 4-[(1-amino-5-morpholin-4-yl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carbonyl)amino]benzoate?
The canonical SMILES for ethyl 4-[(1-amino-5-morpholin-4-yl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carbonyl)amino]benzoate is CCOC(=O)c1ccc(NC(=O)c2sc3nc(N4CCOCC4)c4c(c3c2N)CCCC4)cc1.
What is the InChIKey of ethyl 4-[(1-amino-5-morpholin-4-yl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carbonyl)amino]benzoate?
The InChIKey is GHLSOIUTNATWJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O4S/c1-2-33-25(31)15-7-9-16(10-8-15)27-23(30)21-20(26)19-17-5-3-4-6-18(17)22(28-24(19)34-21)29-11-13-32-14-12-29/h7-10H,2-6,11-14,26H2,1H3,(H,27,30).
What are the key properties of ethyl 4-[(1-amino-5-morpholin-4-yl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carbonyl)amino]benzoate?
ethyl 4-[(1-amino-5-morpholin-4-yl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carbonyl)amino]benzoate has a molecular weight of 480.59 g/mol, XLogP of 4.02, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(1-amino-5-morpholin-4-yl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carbonyl)amino]benzoate is sourced from PubChem (CID 3714386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).