ethyl 4-[[3-amino-4-(furan-2-yl)-6-(4-methylphenyl)thieno[2,3-b]pyridine-2-carbonyl]amino]benzoate

C28H23N3O4S — CID 18590510

IUPACethyl 4-[[3-amino-4-(furan-2-yl)-6-(4-methylphenyl)thieno[2,3-b]pyridine-2-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2sc3nc(-c4ccc(C)cc4)cc(-c4ccco4)c3c2N)cc1
InChIInChI=1S/C28H23N3O4S/c1-3-34-28(33)18-10-12-19(13-11-18)30-26(32)25-24(29)23-20(22-5-4-14-35-22)15-21(31-27(23)36-25)17-8-6-16(2)7-9-17/h4-15H,3,29H2,1-2H3,(H,30,32)
InChIKeyPZSSBALWZLKSCT-UHFFFAOYSA-N
MW497.58 g/mol
LogP6.54
Rot. Bonds6

About ethyl 4-[[3-amino-4-(furan-2-yl)-6-(4-methylphenyl)thieno[2,3-b]pyridine-2-carbonyl]amino]benzoate

ethyl 4-[[3-amino-4-(furan-2-yl)-6-(4-methylphenyl)thieno[2,3-b]pyridine-2-carbonyl]amino]benzoate (PubChem CID 18590510) has the molecular formula C28H23N3O4S and a molecular weight of 497.58 g/mol. Its IUPAC name is ethyl 4-[[3-amino-4-(furan-2-yl)-6-(4-methylphenyl)thieno[2,3-b]pyridine-2-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[3-amino-4-(furan-2-yl)-6-(4-methylphenyl)thieno[2,3-b]pyridine-2-carbonyl]amino]benzoate
PubChem CID18590510
Molecular FormulaC28H23N3O4S
Molecular Weight497.58 g/mol
Exact Mass497.14
IUPAC Nameethyl 4-[[3-amino-4-(furan-2-yl)-6-(4-methylphenyl)thieno[2,3-b]pyridine-2-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2sc3nc(-c4ccc(C)cc4)cc(-c4ccco4)c3c2N)cc1
InChIInChI=1S/C28H23N3O4S/c1-3-34-28(33)18-10-12-19(13-11-18)30-26(32)25-24(29)23-20(22-5-4-14-35-22)15-21(31-27(23)36-25)17-8-6-16(2)7-9-17/h4-15H,3,29H2,1-2H3,(H,30,32)
InChIKeyPZSSBALWZLKSCT-UHFFFAOYSA-N
XLogP6.54
TPSA107.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.58
LogP ≤ 56.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[[3-amino-4-(furan-2-yl)-6-(4-methylphenyl)thieno[2,3-b]pyridine-2-carbonyl]amino]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[3-amino-4-(furan-2-yl)-6-(4-methylphenyl)thieno[2,3-b]pyridine-2-carbonyl]amino]benzoate?
The IUPAC name of ethyl 4-[[3-amino-4-(furan-2-yl)-6-(4-methylphenyl)thieno[2,3-b]pyridine-2-carbonyl]amino]benzoate (CID 18590510) is ethyl 4-[[3-amino-4-(furan-2-yl)-6-(4-methylphenyl)thieno[2,3-b]pyridine-2-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[3-amino-4-(furan-2-yl)-6-(4-methylphenyl)thieno[2,3-b]pyridine-2-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[3-amino-4-(furan-2-yl)-6-(4-methylphenyl)thieno[2,3-b]pyridine-2-carbonyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)c2sc3nc(-c4ccc(C)cc4)cc(-c4ccco4)c3c2N)cc1.
What is the InChIKey of ethyl 4-[[3-amino-4-(furan-2-yl)-6-(4-methylphenyl)thieno[2,3-b]pyridine-2-carbonyl]amino]benzoate?
The InChIKey is PZSSBALWZLKSCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N3O4S/c1-3-34-28(33)18-10-12-19(13-11-18)30-26(32)25-24(29)23-20(22-5-4-14-35-22)15-21(31-27(23)36-25)17-8-6-16(2)7-9-17/h4-15H,3,29H2,1-2H3,(H,30,32).
What are the key properties of ethyl 4-[[3-amino-4-(furan-2-yl)-6-(4-methylphenyl)thieno[2,3-b]pyridine-2-carbonyl]amino]benzoate?
ethyl 4-[[3-amino-4-(furan-2-yl)-6-(4-methylphenyl)thieno[2,3-b]pyridine-2-carbonyl]amino]benzoate has a molecular weight of 497.58 g/mol, XLogP of 6.54, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[3-amino-4-(furan-2-yl)-6-(4-methylphenyl)thieno[2,3-b]pyridine-2-carbonyl]amino]benzoate is sourced from PubChem (CID 18590510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).