2-[4-chloro-7-(4-fluoro-2-methoxyphenyl)thieno[3,2-c]pyridin-6-yl]-4,5,6,7-tetrahydro-[1,3]oxazolo[4,5-c]pyridine;ethane

C22H21ClFN3O2S — CID 169135771

IUPAC2-[4-chloro-7-(4-fluoro-2-methoxyphenyl)thieno[3,2-c]pyridin-6-yl]-4,5,6,7-tetrahydro-[1,3]oxazolo[4,5-c]pyridine;ethane
SMILESCC.COc1cc(F)ccc1-c1c(-c2nc3c(o2)CCNC3)nc(Cl)c2ccsc12
InChIInChI=1S/C20H15ClFN3O2S.C2H6/c1-26-15-8-10(22)2-3-11(15)16-17(25-19(21)12-5-7-28-18(12)16)20-24-13-9-23-6-4-14(13)27-20;1-2/h2-3,5,7-8,23H,4,6,9H2,1H3;1-2H3
InChIKeyQUPGPIIGXHITAE-UHFFFAOYSA-N
MW445.95 g/mol
LogP6.09
Rot. Bonds3

About 2-[4-chloro-7-(4-fluoro-2-methoxyphenyl)thieno[3,2-c]pyridin-6-yl]-4,5,6,7-tetrahydro-[1,3]oxazolo[4,5-c]pyridine;ethane

2-[4-chloro-7-(4-fluoro-2-methoxyphenyl)thieno[3,2-c]pyridin-6-yl]-4,5,6,7-tetrahydro-[1,3]oxazolo[4,5-c]pyridine;ethane (PubChem CID 169135771) has the molecular formula C22H21ClFN3O2S and a molecular weight of 445.95 g/mol. Its IUPAC name is 2-[4-chloro-7-(4-fluoro-2-methoxyphenyl)thieno[3,2-c]pyridin-6-yl]-4,5,6,7-tetrahydro-[1,3]oxazolo[4,5-c]pyridine;ethane.

Molecular Properties

Compound Name2-[4-chloro-7-(4-fluoro-2-methoxyphenyl)thieno[3,2-c]pyridin-6-yl]-4,5,6,7-tetrahydro-[1,3]oxazolo[4,5-c]pyridine;ethane
PubChem CID169135771
Molecular FormulaC22H21ClFN3O2S
Molecular Weight445.95 g/mol
Exact Mass445.10
IUPAC Name2-[4-chloro-7-(4-fluoro-2-methoxyphenyl)thieno[3,2-c]pyridin-6-yl]-4,5,6,7-tetrahydro-[1,3]oxazolo[4,5-c]pyridine;ethane
SMILESCC.COc1cc(F)ccc1-c1c(-c2nc3c(o2)CCNC3)nc(Cl)c2ccsc12
InChIInChI=1S/C20H15ClFN3O2S.C2H6/c1-26-15-8-10(22)2-3-11(15)16-17(25-19(21)12-5-7-28-18(12)16)20-24-13-9-23-6-4-14(13)27-20;1-2/h2-3,5,7-8,23H,4,6,9H2,1H3;1-2H3
InChIKeyQUPGPIIGXHITAE-UHFFFAOYSA-N
XLogP6.09
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.95
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 2-[4-chloro-7-(4-fluoro-2-methoxyphenyl)thieno[3,2-c]pyridin-6-yl]-4,5,6,7-tetrahydro-[1,3]oxazolo[4,5-c]pyridine;ethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-7-(4-fluoro-2-methoxyphenyl)thieno[3,2-c]pyridin-6-yl]-4,5,6,7-tetrahydro-[1,3]oxazolo[4,5-c]pyridine;ethane?
The IUPAC name of 2-[4-chloro-7-(4-fluoro-2-methoxyphenyl)thieno[3,2-c]pyridin-6-yl]-4,5,6,7-tetrahydro-[1,3]oxazolo[4,5-c]pyridine;ethane (CID 169135771) is 2-[4-chloro-7-(4-fluoro-2-methoxyphenyl)thieno[3,2-c]pyridin-6-yl]-4,5,6,7-tetrahydro-[1,3]oxazolo[4,5-c]pyridine;ethane.
What is the SMILES notation for 2-[4-chloro-7-(4-fluoro-2-methoxyphenyl)thieno[3,2-c]pyridin-6-yl]-4,5,6,7-tetrahydro-[1,3]oxazolo[4,5-c]pyridine;ethane?
The canonical SMILES for 2-[4-chloro-7-(4-fluoro-2-methoxyphenyl)thieno[3,2-c]pyridin-6-yl]-4,5,6,7-tetrahydro-[1,3]oxazolo[4,5-c]pyridine;ethane is CC.COc1cc(F)ccc1-c1c(-c2nc3c(o2)CCNC3)nc(Cl)c2ccsc12.
What is the InChIKey of 2-[4-chloro-7-(4-fluoro-2-methoxyphenyl)thieno[3,2-c]pyridin-6-yl]-4,5,6,7-tetrahydro-[1,3]oxazolo[4,5-c]pyridine;ethane?
The InChIKey is QUPGPIIGXHITAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClFN3O2S.C2H6/c1-26-15-8-10(22)2-3-11(15)16-17(25-19(21)12-5-7-28-18(12)16)20-24-13-9-23-6-4-14(13)27-20;1-2/h2-3,5,7-8,23H,4,6,9H2,1H3;1-2H3.
What are the key properties of 2-[4-chloro-7-(4-fluoro-2-methoxyphenyl)thieno[3,2-c]pyridin-6-yl]-4,5,6,7-tetrahydro-[1,3]oxazolo[4,5-c]pyridine;ethane?
2-[4-chloro-7-(4-fluoro-2-methoxyphenyl)thieno[3,2-c]pyridin-6-yl]-4,5,6,7-tetrahydro-[1,3]oxazolo[4,5-c]pyridine;ethane has a molecular weight of 445.95 g/mol, XLogP of 6.09, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-7-(4-fluoro-2-methoxyphenyl)thieno[3,2-c]pyridin-6-yl]-4,5,6,7-tetrahydro-[1,3]oxazolo[4,5-c]pyridine;ethane is sourced from PubChem (CID 169135771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).