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

C27H30N4O3S — CID 50898602

IUPACethyl 6-[[7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]amino]-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1csc2cc(Nc3ncnc4cc(OCCCN5CCCCC5)ccc34)ccc12
InChIInChI=1S/C27H30N4O3S/c1-2-33-27(32)23-17-35-25-15-19(7-9-21(23)25)30-26-22-10-8-20(16-24(22)28-18-29-26)34-14-6-13-31-11-4-3-5-12-31/h7-10,15-18H,2-6,11-14H2,1H3,(H,28,29,30)
InChIKeyDKPKQIUVTWRWMA-UHFFFAOYSA-N
MW490.63 g/mol
LogP6.02
Rot. Bonds9

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

ethyl 6-[[7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]amino]-1-benzothiophene-3-carboxylate (PubChem CID 50898602) has the molecular formula C27H30N4O3S and a molecular weight of 490.63 g/mol. Its IUPAC name is ethyl 6-[[7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]amino]-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[[7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]amino]-1-benzothiophene-3-carboxylate
PubChem CID50898602
Molecular FormulaC27H30N4O3S
Molecular Weight490.63 g/mol
Exact Mass490.20
IUPAC Nameethyl 6-[[7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]amino]-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1csc2cc(Nc3ncnc4cc(OCCCN5CCCCC5)ccc34)ccc12
InChIInChI=1S/C27H30N4O3S/c1-2-33-27(32)23-17-35-25-15-19(7-9-21(23)25)30-26-22-10-8-20(16-24(22)28-18-29-26)34-14-6-13-31-11-4-3-5-12-31/h7-10,15-18H,2-6,11-14H2,1H3,(H,28,29,30)
InChIKeyDKPKQIUVTWRWMA-UHFFFAOYSA-N
XLogP6.02
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.63
LogP ≤ 56.02
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-piperidin-1-ylpropoxy)quinazolin-4-yl]amino]-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

1-benzyl-3-[4-[[7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]phenyl]urea
CID 50898684
1-cyclohexyl-3-[4-[[7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]phenyl]urea
CID 50898764
7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine
CID 22649254
ethyl 4-amino-2-(3-pyrrolidin-1-ylpropoxy)benzoate
CID 106955343
7-(3-morpholin-4-ylpropoxy)-N-(4-phenylmethoxyphenyl)quinazolin-4-amine
CID 54490718
ethyl 4-[4-[3-[6-amino-4-(3-bromoanilino)quinazolin-7-yl]oxypropyl]piperazin-1-yl]butanoate
CID 22269897
1-[4-[3-(4-aminoquinazolin-7-yl)oxypropyl]piperazin-1-yl]ethanone
CID 141289176
ethyl 2-methyl-5-(3-piperidin-1-ylpropoxy)-1H-indole-3-carboxylate
CID 127030511
2-piperidin-1-ylethyl 4-butoxy-2-(2-piperidin-1-ylethyl)benzoate
CID 90023939
methyl 6-(3-piperidin-1-ylpropoxy)naphthalene-2-carboxylate
CID 58933893
ethyl 1-[4-[4-(trifluoromethoxy)anilino]quinazoline-7-carbonyl]piperidine-3-carboxylate
CID 68628228
ethyl 4-[4-(3-morpholin-4-ylpropoxy)anilino]-6-(trifluoromethyl)quinoline-3-carboxylate
CID 122193391

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[[7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]amino]-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 6-[[7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]amino]-1-benzothiophene-3-carboxylate (CID 50898602) is ethyl 6-[[7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]amino]-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 6-[[7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]amino]-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 6-[[7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]amino]-1-benzothiophene-3-carboxylate is CCOC(=O)c1csc2cc(Nc3ncnc4cc(OCCCN5CCCCC5)ccc34)ccc12.
What is the InChIKey of ethyl 6-[[7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]amino]-1-benzothiophene-3-carboxylate?
The InChIKey is DKPKQIUVTWRWMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O3S/c1-2-33-27(32)23-17-35-25-15-19(7-9-21(23)25)30-26-22-10-8-20(16-24(22)28-18-29-26)34-14-6-13-31-11-4-3-5-12-31/h7-10,15-18H,2-6,11-14H2,1H3,(H,28,29,30).
What are the key properties of ethyl 6-[[7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]amino]-1-benzothiophene-3-carboxylate?
ethyl 6-[[7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]amino]-1-benzothiophene-3-carboxylate has a molecular weight of 490.63 g/mol, XLogP of 6.02, 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-piperidin-1-ylpropoxy)quinazolin-4-yl]amino]-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 50898602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).