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

C27H31N5O3S — CID 50898601

IUPACethyl 6-[[7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]amino]-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1csc2cc(Nc3ncnc4cc(OCCCN5CCN(C)CC5)ccc34)ccc12
InChIInChI=1S/C27H31N5O3S/c1-3-34-27(33)23-17-36-25-15-19(5-7-21(23)25)30-26-22-8-6-20(16-24(22)28-18-29-26)35-14-4-9-32-12-10-31(2)11-13-32/h5-8,15-18H,3-4,9-14H2,1-2H3,(H,28,29,30)
InChIKeyWZSQZESQWZLUNN-UHFFFAOYSA-N
MW505.64 g/mol
LogP4.78
Rot. Bonds9

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

ethyl 6-[[7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]amino]-1-benzothiophene-3-carboxylate (PubChem CID 50898601) has the molecular formula C27H31N5O3S and a molecular weight of 505.64 g/mol. Its IUPAC name is ethyl 6-[[7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]amino]-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[[7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]amino]-1-benzothiophene-3-carboxylate
PubChem CID50898601
Molecular FormulaC27H31N5O3S
Molecular Weight505.64 g/mol
Exact Mass505.21
IUPAC Nameethyl 6-[[7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]amino]-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1csc2cc(Nc3ncnc4cc(OCCCN5CCN(C)CC5)ccc34)ccc12
InChIInChI=1S/C27H31N5O3S/c1-3-34-27(33)23-17-36-25-15-19(5-7-21(23)25)30-26-22-8-6-20(16-24(22)28-18-29-26)35-14-4-9-32-12-10-31(2)11-13-32/h5-8,15-18H,3-4,9-14H2,1-2H3,(H,28,29,30)
InChIKeyWZSQZESQWZLUNN-UHFFFAOYSA-N
XLogP4.78
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.64
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]amino]-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 6-[[7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]amino]-1-benzothiophene-3-carboxylate (CID 50898601) is ethyl 6-[[7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]amino]-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 6-[[7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]amino]-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 6-[[7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]amino]-1-benzothiophene-3-carboxylate is CCOC(=O)c1csc2cc(Nc3ncnc4cc(OCCCN5CCN(C)CC5)ccc34)ccc12.
What is the InChIKey of ethyl 6-[[7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]amino]-1-benzothiophene-3-carboxylate?
The InChIKey is WZSQZESQWZLUNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O3S/c1-3-34-27(33)23-17-36-25-15-19(5-7-21(23)25)30-26-22-8-6-20(16-24(22)28-18-29-26)35-14-4-9-32-12-10-31(2)11-13-32/h5-8,15-18H,3-4,9-14H2,1-2H3,(H,28,29,30).
What are the key properties of ethyl 6-[[7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]amino]-1-benzothiophene-3-carboxylate?
ethyl 6-[[7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]amino]-1-benzothiophene-3-carboxylate has a molecular weight of 505.64 g/mol, XLogP of 4.78, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[[7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]amino]-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 50898601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).