butyl 2-(4-fluorophenyl)-7-hydroxythieno[3,2-c]pyridine-6-carboxylate

C18H16FNO3S — CID 67233288

IUPACbutyl 2-(4-fluorophenyl)-7-hydroxythieno[3,2-c]pyridine-6-carboxylate
SMILESCCCCOC(=O)c1ncc2cc(-c3ccc(F)cc3)sc2c1O
InChIInChI=1S/C18H16FNO3S/c1-2-3-8-23-18(22)15-16(21)17-12(10-20-15)9-14(24-17)11-4-6-13(19)7-5-11/h4-7,9-10,21H,2-3,8H2,1H3
InChIKeyVXRBAWXXFXTLGT-UHFFFAOYSA-N
MW345.40 g/mol
LogP4.76
Rot. Bonds5

About butyl 2-(4-fluorophenyl)-7-hydroxythieno[3,2-c]pyridine-6-carboxylate

butyl 2-(4-fluorophenyl)-7-hydroxythieno[3,2-c]pyridine-6-carboxylate (PubChem CID 67233288) has the molecular formula C18H16FNO3S and a molecular weight of 345.40 g/mol. Its IUPAC name is butyl 2-(4-fluorophenyl)-7-hydroxythieno[3,2-c]pyridine-6-carboxylate.

Molecular Properties

Compound Namebutyl 2-(4-fluorophenyl)-7-hydroxythieno[3,2-c]pyridine-6-carboxylate
PubChem CID67233288
Molecular FormulaC18H16FNO3S
Molecular Weight345.40 g/mol
Exact Mass345.08
IUPAC Namebutyl 2-(4-fluorophenyl)-7-hydroxythieno[3,2-c]pyridine-6-carboxylate
SMILESCCCCOC(=O)c1ncc2cc(-c3ccc(F)cc3)sc2c1O
InChIInChI=1S/C18H16FNO3S/c1-2-3-8-23-18(22)15-16(21)17-12(10-20-15)9-14(24-17)11-4-6-13(19)7-5-11/h4-7,9-10,21H,2-3,8H2,1H3
InChIKeyVXRBAWXXFXTLGT-UHFFFAOYSA-N
XLogP4.76
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 butyl 2-(4-fluorophenyl)-7-hydroxythieno[3,2-c]pyridine-6-carboxylate?
The IUPAC name of butyl 2-(4-fluorophenyl)-7-hydroxythieno[3,2-c]pyridine-6-carboxylate (CID 67233288) is butyl 2-(4-fluorophenyl)-7-hydroxythieno[3,2-c]pyridine-6-carboxylate.
What is the SMILES notation for butyl 2-(4-fluorophenyl)-7-hydroxythieno[3,2-c]pyridine-6-carboxylate?
The canonical SMILES for butyl 2-(4-fluorophenyl)-7-hydroxythieno[3,2-c]pyridine-6-carboxylate is CCCCOC(=O)c1ncc2cc(-c3ccc(F)cc3)sc2c1O.
What is the InChIKey of butyl 2-(4-fluorophenyl)-7-hydroxythieno[3,2-c]pyridine-6-carboxylate?
The InChIKey is VXRBAWXXFXTLGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FNO3S/c1-2-3-8-23-18(22)15-16(21)17-12(10-20-15)9-14(24-17)11-4-6-13(19)7-5-11/h4-7,9-10,21H,2-3,8H2,1H3.
What are the key properties of butyl 2-(4-fluorophenyl)-7-hydroxythieno[3,2-c]pyridine-6-carboxylate?
butyl 2-(4-fluorophenyl)-7-hydroxythieno[3,2-c]pyridine-6-carboxylate has a molecular weight of 345.40 g/mol, XLogP of 4.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(4-fluorophenyl)-7-hydroxythieno[3,2-c]pyridine-6-carboxylate is sourced from PubChem (CID 67233288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).