2-[[4-[(4-fluorophenyl)methoxy]-3-methoxy-2-pyridinyl]methylsulfinyl]-1H-thieno[3,4-d]imidazole

C19H16FN3O3S2 — CID 14426024

IUPAC2-[[4-[(4-fluorophenyl)methoxy]-3-methoxy-2-pyridinyl]methylsulfinyl]-1H-thieno[3,4-d]imidazole
SMILESCOc1c(OCc2ccc(F)cc2)ccnc1CS(=O)c1nc2cscc2[nH]1
InChIInChI=1S/C19H16FN3O3S2/c1-25-18-16(11-28(24)19-22-14-9-27-10-15(14)23-19)21-7-6-17(18)26-8-12-2-4-13(20)5-3-12/h2-7,9-10H,8,11H2,1H3,(H,22,23)
InChIKeyXSQFMWWRRXIOGG-UHFFFAOYSA-N
MW417.49 g/mol
LogP4.05
Rot. Bonds7

About 2-[[4-[(4-fluorophenyl)methoxy]-3-methoxy-2-pyridinyl]methylsulfinyl]-1H-thieno[3,4-d]imidazole

2-[[4-[(4-fluorophenyl)methoxy]-3-methoxy-2-pyridinyl]methylsulfinyl]-1H-thieno[3,4-d]imidazole (PubChem CID 14426024) has the molecular formula C19H16FN3O3S2 and a molecular weight of 417.49 g/mol. Its IUPAC name is 2-[[4-[(4-fluorophenyl)methoxy]-3-methoxy-2-pyridinyl]methylsulfinyl]-1H-thieno[3,4-d]imidazole.

Molecular Properties

Compound Name2-[[4-[(4-fluorophenyl)methoxy]-3-methoxy-2-pyridinyl]methylsulfinyl]-1H-thieno[3,4-d]imidazole
PubChem CID14426024
Molecular FormulaC19H16FN3O3S2
Molecular Weight417.49 g/mol
Exact Mass417.06
IUPAC Name2-[[4-[(4-fluorophenyl)methoxy]-3-methoxy-2-pyridinyl]methylsulfinyl]-1H-thieno[3,4-d]imidazole
SMILESCOc1c(OCc2ccc(F)cc2)ccnc1CS(=O)c1nc2cscc2[nH]1
InChIInChI=1S/C19H16FN3O3S2/c1-25-18-16(11-28(24)19-22-14-9-27-10-15(14)23-19)21-7-6-17(18)26-8-12-2-4-13(20)5-3-12/h2-7,9-10H,8,11H2,1H3,(H,22,23)
InChIKeyXSQFMWWRRXIOGG-UHFFFAOYSA-N
XLogP4.05
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(4-fluorophenyl)methoxy]-3-methoxy-2-pyridinyl]methylsulfinyl]-1H-thieno[3,4-d]imidazole?
The IUPAC name of 2-[[4-[(4-fluorophenyl)methoxy]-3-methoxy-2-pyridinyl]methylsulfinyl]-1H-thieno[3,4-d]imidazole (CID 14426024) is 2-[[4-[(4-fluorophenyl)methoxy]-3-methoxy-2-pyridinyl]methylsulfinyl]-1H-thieno[3,4-d]imidazole.
What is the SMILES notation for 2-[[4-[(4-fluorophenyl)methoxy]-3-methoxy-2-pyridinyl]methylsulfinyl]-1H-thieno[3,4-d]imidazole?
The canonical SMILES for 2-[[4-[(4-fluorophenyl)methoxy]-3-methoxy-2-pyridinyl]methylsulfinyl]-1H-thieno[3,4-d]imidazole is COc1c(OCc2ccc(F)cc2)ccnc1CS(=O)c1nc2cscc2[nH]1.
What is the InChIKey of 2-[[4-[(4-fluorophenyl)methoxy]-3-methoxy-2-pyridinyl]methylsulfinyl]-1H-thieno[3,4-d]imidazole?
The InChIKey is XSQFMWWRRXIOGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN3O3S2/c1-25-18-16(11-28(24)19-22-14-9-27-10-15(14)23-19)21-7-6-17(18)26-8-12-2-4-13(20)5-3-12/h2-7,9-10H,8,11H2,1H3,(H,22,23).
What are the key properties of 2-[[4-[(4-fluorophenyl)methoxy]-3-methoxy-2-pyridinyl]methylsulfinyl]-1H-thieno[3,4-d]imidazole?
2-[[4-[(4-fluorophenyl)methoxy]-3-methoxy-2-pyridinyl]methylsulfinyl]-1H-thieno[3,4-d]imidazole has a molecular weight of 417.49 g/mol, XLogP of 4.05, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(4-fluorophenyl)methoxy]-3-methoxy-2-pyridinyl]methylsulfinyl]-1H-thieno[3,4-d]imidazole is sourced from PubChem (CID 14426024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).