ethyl 4-[(4-aminophenyl)methyl]-6-butoxy-5-oxothieno[3,2-b]pyridine-7-carboxylate

C21H24N2O4S — CID 164820266

IUPACethyl 4-[(4-aminophenyl)methyl]-6-butoxy-5-oxothieno[3,2-b]pyridine-7-carboxylate
SMILESCCCCOc1c(C(=O)OCC)c2sccc2n(Cc2ccc(N)cc2)c1=O
InChIInChI=1S/C21H24N2O4S/c1-3-5-11-27-18-17(21(25)26-4-2)19-16(10-12-28-19)23(20(18)24)13-14-6-8-15(22)9-7-14/h6-10,12H,3-5,11,13,22H2,1-2H3
InChIKeyVXDVQMBLDSWCCF-UHFFFAOYSA-N
MW400.50 g/mol
LogP4.05
Rot. Bonds8

About ethyl 4-[(4-aminophenyl)methyl]-6-butoxy-5-oxothieno[3,2-b]pyridine-7-carboxylate

ethyl 4-[(4-aminophenyl)methyl]-6-butoxy-5-oxothieno[3,2-b]pyridine-7-carboxylate (PubChem CID 164820266) has the molecular formula C21H24N2O4S and a molecular weight of 400.50 g/mol. Its IUPAC name is ethyl 4-[(4-aminophenyl)methyl]-6-butoxy-5-oxothieno[3,2-b]pyridine-7-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(4-aminophenyl)methyl]-6-butoxy-5-oxothieno[3,2-b]pyridine-7-carboxylate
PubChem CID164820266
Molecular FormulaC21H24N2O4S
Molecular Weight400.50 g/mol
Exact Mass400.15
IUPAC Nameethyl 4-[(4-aminophenyl)methyl]-6-butoxy-5-oxothieno[3,2-b]pyridine-7-carboxylate
SMILESCCCCOc1c(C(=O)OCC)c2sccc2n(Cc2ccc(N)cc2)c1=O
InChIInChI=1S/C21H24N2O4S/c1-3-5-11-27-18-17(21(25)26-4-2)19-16(10-12-28-19)23(20(18)24)13-14-6-8-15(22)9-7-14/h6-10,12H,3-5,11,13,22H2,1-2H3
InChIKeyVXDVQMBLDSWCCF-UHFFFAOYSA-N
XLogP4.05
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4-aminophenyl)methyl]-6-butoxy-5-oxothieno[3,2-b]pyridine-7-carboxylate?
The IUPAC name of ethyl 4-[(4-aminophenyl)methyl]-6-butoxy-5-oxothieno[3,2-b]pyridine-7-carboxylate (CID 164820266) is ethyl 4-[(4-aminophenyl)methyl]-6-butoxy-5-oxothieno[3,2-b]pyridine-7-carboxylate.
What is the SMILES notation for ethyl 4-[(4-aminophenyl)methyl]-6-butoxy-5-oxothieno[3,2-b]pyridine-7-carboxylate?
The canonical SMILES for ethyl 4-[(4-aminophenyl)methyl]-6-butoxy-5-oxothieno[3,2-b]pyridine-7-carboxylate is CCCCOc1c(C(=O)OCC)c2sccc2n(Cc2ccc(N)cc2)c1=O.
What is the InChIKey of ethyl 4-[(4-aminophenyl)methyl]-6-butoxy-5-oxothieno[3,2-b]pyridine-7-carboxylate?
The InChIKey is VXDVQMBLDSWCCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4S/c1-3-5-11-27-18-17(21(25)26-4-2)19-16(10-12-28-19)23(20(18)24)13-14-6-8-15(22)9-7-14/h6-10,12H,3-5,11,13,22H2,1-2H3.
What are the key properties of ethyl 4-[(4-aminophenyl)methyl]-6-butoxy-5-oxothieno[3,2-b]pyridine-7-carboxylate?
ethyl 4-[(4-aminophenyl)methyl]-6-butoxy-5-oxothieno[3,2-b]pyridine-7-carboxylate has a molecular weight of 400.50 g/mol, XLogP of 4.05, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-aminophenyl)methyl]-6-butoxy-5-oxothieno[3,2-b]pyridine-7-carboxylate is sourced from PubChem (CID 164820266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).