benzyl 3-amino-4-(furan-2-yl)-6-phenylthieno[2,3-b]pyridine-2-carboxylate

C25H18N2O3S — CID 1388744

IUPACbenzyl 3-amino-4-(furan-2-yl)-6-phenylthieno[2,3-b]pyridine-2-carboxylate
SMILESNc1c(C(=O)OCc2ccccc2)sc2nc(-c3ccccc3)cc(-c3ccco3)c12
InChIInChI=1S/C25H18N2O3S/c26-22-21-18(20-12-7-13-29-20)14-19(17-10-5-2-6-11-17)27-24(21)31-23(22)25(28)30-15-16-8-3-1-4-9-16/h1-14H,15,26H2
InChIKeyJRIOHUGAMKOONO-UHFFFAOYSA-N
MW426.50 g/mol
LogP6.16
Rot. Bonds5

About benzyl 3-amino-4-(furan-2-yl)-6-phenylthieno[2,3-b]pyridine-2-carboxylate

benzyl 3-amino-4-(furan-2-yl)-6-phenylthieno[2,3-b]pyridine-2-carboxylate (PubChem CID 1388744) has the molecular formula C25H18N2O3S and a molecular weight of 426.50 g/mol. Its IUPAC name is benzyl 3-amino-4-(furan-2-yl)-6-phenylthieno[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Namebenzyl 3-amino-4-(furan-2-yl)-6-phenylthieno[2,3-b]pyridine-2-carboxylate
PubChem CID1388744
Molecular FormulaC25H18N2O3S
Molecular Weight426.50 g/mol
Exact Mass426.10
IUPAC Namebenzyl 3-amino-4-(furan-2-yl)-6-phenylthieno[2,3-b]pyridine-2-carboxylate
SMILESNc1c(C(=O)OCc2ccccc2)sc2nc(-c3ccccc3)cc(-c3ccco3)c12
InChIInChI=1S/C25H18N2O3S/c26-22-21-18(20-12-7-13-29-20)14-19(17-10-5-2-6-11-17)27-24(21)31-23(22)25(28)30-15-16-8-3-1-4-9-16/h1-14H,15,26H2
InChIKeyJRIOHUGAMKOONO-UHFFFAOYSA-N
XLogP6.16
TPSA78.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.50
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzyl 3-amino-4-(furan-2-yl)-6-phenylthieno[2,3-b]pyridine-2-carboxylate?
The IUPAC name of benzyl 3-amino-4-(furan-2-yl)-6-phenylthieno[2,3-b]pyridine-2-carboxylate (CID 1388744) is benzyl 3-amino-4-(furan-2-yl)-6-phenylthieno[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for benzyl 3-amino-4-(furan-2-yl)-6-phenylthieno[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for benzyl 3-amino-4-(furan-2-yl)-6-phenylthieno[2,3-b]pyridine-2-carboxylate is Nc1c(C(=O)OCc2ccccc2)sc2nc(-c3ccccc3)cc(-c3ccco3)c12.
What is the InChIKey of benzyl 3-amino-4-(furan-2-yl)-6-phenylthieno[2,3-b]pyridine-2-carboxylate?
The InChIKey is JRIOHUGAMKOONO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N2O3S/c26-22-21-18(20-12-7-13-29-20)14-19(17-10-5-2-6-11-17)27-24(21)31-23(22)25(28)30-15-16-8-3-1-4-9-16/h1-14H,15,26H2.
What are the key properties of benzyl 3-amino-4-(furan-2-yl)-6-phenylthieno[2,3-b]pyridine-2-carboxylate?
benzyl 3-amino-4-(furan-2-yl)-6-phenylthieno[2,3-b]pyridine-2-carboxylate has a molecular weight of 426.50 g/mol, XLogP of 6.16, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-amino-4-(furan-2-yl)-6-phenylthieno[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 1388744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).