methyl 3-amino-4-(4-fluorophenyl)-6-thiophen-2-ylthieno[2,3-b]pyridine-2-carboxylate

C19H13FN2O2S2 — CID 1035631

IUPACmethyl 3-amino-4-(4-fluorophenyl)-6-thiophen-2-ylthieno[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1sc2nc(-c3cccs3)cc(-c3ccc(F)cc3)c2c1N
InChIInChI=1S/C19H13FN2O2S2/c1-24-19(23)17-16(21)15-12(10-4-6-11(20)7-5-10)9-13(22-18(15)26-17)14-3-2-8-25-14/h2-9H,21H2,1H3
InChIKeyCZYFTJYZPYRJDX-UHFFFAOYSA-N
MW384.46 g/mol
LogP5.20
Rot. Bonds3

About methyl 3-amino-4-(4-fluorophenyl)-6-thiophen-2-ylthieno[2,3-b]pyridine-2-carboxylate

methyl 3-amino-4-(4-fluorophenyl)-6-thiophen-2-ylthieno[2,3-b]pyridine-2-carboxylate (PubChem CID 1035631) has the molecular formula C19H13FN2O2S2 and a molecular weight of 384.46 g/mol. Its IUPAC name is methyl 3-amino-4-(4-fluorophenyl)-6-thiophen-2-ylthieno[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-4-(4-fluorophenyl)-6-thiophen-2-ylthieno[2,3-b]pyridine-2-carboxylate
PubChem CID1035631
Molecular FormulaC19H13FN2O2S2
Molecular Weight384.46 g/mol
Exact Mass384.04
IUPAC Namemethyl 3-amino-4-(4-fluorophenyl)-6-thiophen-2-ylthieno[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1sc2nc(-c3cccs3)cc(-c3ccc(F)cc3)c2c1N
InChIInChI=1S/C19H13FN2O2S2/c1-24-19(23)17-16(21)15-12(10-4-6-11(20)7-5-10)9-13(22-18(15)26-17)14-3-2-8-25-14/h2-9H,21H2,1H3
InChIKeyCZYFTJYZPYRJDX-UHFFFAOYSA-N
XLogP5.20
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.46
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-(4-fluorophenyl)-6-thiophen-2-ylthieno[2,3-b]pyridine-2-carboxylate?
The IUPAC name of methyl 3-amino-4-(4-fluorophenyl)-6-thiophen-2-ylthieno[2,3-b]pyridine-2-carboxylate (CID 1035631) is methyl 3-amino-4-(4-fluorophenyl)-6-thiophen-2-ylthieno[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for methyl 3-amino-4-(4-fluorophenyl)-6-thiophen-2-ylthieno[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for methyl 3-amino-4-(4-fluorophenyl)-6-thiophen-2-ylthieno[2,3-b]pyridine-2-carboxylate is COC(=O)c1sc2nc(-c3cccs3)cc(-c3ccc(F)cc3)c2c1N.
What is the InChIKey of methyl 3-amino-4-(4-fluorophenyl)-6-thiophen-2-ylthieno[2,3-b]pyridine-2-carboxylate?
The InChIKey is CZYFTJYZPYRJDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13FN2O2S2/c1-24-19(23)17-16(21)15-12(10-4-6-11(20)7-5-10)9-13(22-18(15)26-17)14-3-2-8-25-14/h2-9H,21H2,1H3.
What are the key properties of methyl 3-amino-4-(4-fluorophenyl)-6-thiophen-2-ylthieno[2,3-b]pyridine-2-carboxylate?
methyl 3-amino-4-(4-fluorophenyl)-6-thiophen-2-ylthieno[2,3-b]pyridine-2-carboxylate has a molecular weight of 384.46 g/mol, XLogP of 5.20, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-(4-fluorophenyl)-6-thiophen-2-ylthieno[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 1035631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).