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

C26H28N4O3S — CID 50898603

IUPACethyl 6-[[7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1csc2cc(Nc3ncnc4cc(OCCCN5CCCC5)ccc34)ccc12
InChIInChI=1S/C26H28N4O3S/c1-2-32-26(31)22-16-34-24-14-18(6-8-20(22)24)29-25-21-9-7-19(15-23(21)27-17-28-25)33-13-5-12-30-10-3-4-11-30/h6-9,14-17H,2-5,10-13H2,1H3,(H,27,28,29)
InChIKeyMZYVNBWBWMPZHH-UHFFFAOYSA-N
MW476.60 g/mol
LogP5.63
Rot. Bonds9

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

ethyl 6-[[7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]-1-benzothiophene-3-carboxylate (PubChem CID 50898603) has the molecular formula C26H28N4O3S and a molecular weight of 476.60 g/mol. Its IUPAC name is ethyl 6-[[7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[[7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]-1-benzothiophene-3-carboxylate
PubChem CID50898603
Molecular FormulaC26H28N4O3S
Molecular Weight476.60 g/mol
Exact Mass476.19
IUPAC Nameethyl 6-[[7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1csc2cc(Nc3ncnc4cc(OCCCN5CCCC5)ccc34)ccc12
InChIInChI=1S/C26H28N4O3S/c1-2-32-26(31)22-16-34-24-14-18(6-8-20(22)24)29-25-21-9-7-19(15-23(21)27-17-28-25)33-13-5-12-30-10-3-4-11-30/h6-9,14-17H,2-5,10-13H2,1H3,(H,27,28,29)
InChIKeyMZYVNBWBWMPZHH-UHFFFAOYSA-N
XLogP5.63
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.60
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 6-[[7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]-1-benzothiophene-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[[7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 6-[[7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]-1-benzothiophene-3-carboxylate (CID 50898603) is ethyl 6-[[7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 6-[[7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 6-[[7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]-1-benzothiophene-3-carboxylate is CCOC(=O)c1csc2cc(Nc3ncnc4cc(OCCCN5CCCC5)ccc34)ccc12.
What is the InChIKey of ethyl 6-[[7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]-1-benzothiophene-3-carboxylate?
The InChIKey is MZYVNBWBWMPZHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O3S/c1-2-32-26(31)22-16-34-24-14-18(6-8-20(22)24)29-25-21-9-7-19(15-23(21)27-17-28-25)33-13-5-12-30-10-3-4-11-30/h6-9,14-17H,2-5,10-13H2,1H3,(H,27,28,29).
What are the key properties of ethyl 6-[[7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]-1-benzothiophene-3-carboxylate?
ethyl 6-[[7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]-1-benzothiophene-3-carboxylate has a molecular weight of 476.60 g/mol, XLogP of 5.63, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[[7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 50898603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).