ethyl 6-[[7-[3-(diethylamino)propoxy]quinazolin-4-yl]amino]-1-benzothiophene-3-carboxylate

C26H30N4O3S — CID 50898604

IUPACethyl 6-[[7-[3-(diethylamino)propoxy]quinazolin-4-yl]amino]-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1csc2cc(Nc3ncnc4cc(OCCCN(CC)CC)ccc34)ccc12
InChIInChI=1S/C26H30N4O3S/c1-4-30(5-2)12-7-13-33-19-9-11-21-23(15-19)27-17-28-25(21)29-18-8-10-20-22(26(31)32-6-3)16-34-24(20)14-18/h8-11,14-17H,4-7,12-13H2,1-3H3,(H,27,28,29)
InChIKeyRHWPLTWVZOMUTO-UHFFFAOYSA-N
MW478.62 g/mol
LogP5.88
Rot. Bonds11

About ethyl 6-[[7-[3-(diethylamino)propoxy]quinazolin-4-yl]amino]-1-benzothiophene-3-carboxylate

ethyl 6-[[7-[3-(diethylamino)propoxy]quinazolin-4-yl]amino]-1-benzothiophene-3-carboxylate (PubChem CID 50898604) has the molecular formula C26H30N4O3S and a molecular weight of 478.62 g/mol. Its IUPAC name is ethyl 6-[[7-[3-(diethylamino)propoxy]quinazolin-4-yl]amino]-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[[7-[3-(diethylamino)propoxy]quinazolin-4-yl]amino]-1-benzothiophene-3-carboxylate
PubChem CID50898604
Molecular FormulaC26H30N4O3S
Molecular Weight478.62 g/mol
Exact Mass478.20
IUPAC Nameethyl 6-[[7-[3-(diethylamino)propoxy]quinazolin-4-yl]amino]-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1csc2cc(Nc3ncnc4cc(OCCCN(CC)CC)ccc34)ccc12
InChIInChI=1S/C26H30N4O3S/c1-4-30(5-2)12-7-13-33-19-9-11-21-23(15-19)27-17-28-25(21)29-18-8-10-20-22(26(31)32-6-3)16-34-24(20)14-18/h8-11,14-17H,4-7,12-13H2,1-3H3,(H,27,28,29)
InChIKeyRHWPLTWVZOMUTO-UHFFFAOYSA-N
XLogP5.88
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.62
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[[7-[3-(diethylamino)propoxy]quinazolin-4-yl]amino]-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 6-[[7-[3-(diethylamino)propoxy]quinazolin-4-yl]amino]-1-benzothiophene-3-carboxylate (CID 50898604) is ethyl 6-[[7-[3-(diethylamino)propoxy]quinazolin-4-yl]amino]-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 6-[[7-[3-(diethylamino)propoxy]quinazolin-4-yl]amino]-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 6-[[7-[3-(diethylamino)propoxy]quinazolin-4-yl]amino]-1-benzothiophene-3-carboxylate is CCOC(=O)c1csc2cc(Nc3ncnc4cc(OCCCN(CC)CC)ccc34)ccc12.
What is the InChIKey of ethyl 6-[[7-[3-(diethylamino)propoxy]quinazolin-4-yl]amino]-1-benzothiophene-3-carboxylate?
The InChIKey is RHWPLTWVZOMUTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O3S/c1-4-30(5-2)12-7-13-33-19-9-11-21-23(15-19)27-17-28-25(21)29-18-8-10-20-22(26(31)32-6-3)16-34-24(20)14-18/h8-11,14-17H,4-7,12-13H2,1-3H3,(H,27,28,29).
What are the key properties of ethyl 6-[[7-[3-(diethylamino)propoxy]quinazolin-4-yl]amino]-1-benzothiophene-3-carboxylate?
ethyl 6-[[7-[3-(diethylamino)propoxy]quinazolin-4-yl]amino]-1-benzothiophene-3-carboxylate has a molecular weight of 478.62 g/mol, XLogP of 5.88, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[[7-[3-(diethylamino)propoxy]quinazolin-4-yl]amino]-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 50898604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).