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

C18H13F2N3O2S2 — CID 14426019

IUPAC2-[[4-[(2,4-difluorophenyl)methoxy]-2-pyridinyl]methylsulfinyl]-1H-thieno[3,4-d]imidazole
SMILESO=S(Cc1cc(OCc2ccc(F)cc2F)ccn1)c1nc2cscc2[nH]1
InChIInChI=1S/C18H13F2N3O2S2/c19-12-2-1-11(15(20)5-12)7-25-14-3-4-21-13(6-14)10-27(24)18-22-16-8-26-9-17(16)23-18/h1-6,8-9H,7,10H2,(H,22,23)
InChIKeyFACADWWILYMHLV-UHFFFAOYSA-N
MW405.45 g/mol
LogP4.18
Rot. Bonds6

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

2-[[4-[(2,4-difluorophenyl)methoxy]-2-pyridinyl]methylsulfinyl]-1H-thieno[3,4-d]imidazole (PubChem CID 14426019) has the molecular formula C18H13F2N3O2S2 and a molecular weight of 405.45 g/mol. Its IUPAC name is 2-[[4-[(2,4-difluorophenyl)methoxy]-2-pyridinyl]methylsulfinyl]-1H-thieno[3,4-d]imidazole.

Molecular Properties

Compound Name2-[[4-[(2,4-difluorophenyl)methoxy]-2-pyridinyl]methylsulfinyl]-1H-thieno[3,4-d]imidazole
PubChem CID14426019
Molecular FormulaC18H13F2N3O2S2
Molecular Weight405.45 g/mol
Exact Mass405.04
IUPAC Name2-[[4-[(2,4-difluorophenyl)methoxy]-2-pyridinyl]methylsulfinyl]-1H-thieno[3,4-d]imidazole
SMILESO=S(Cc1cc(OCc2ccc(F)cc2F)ccn1)c1nc2cscc2[nH]1
InChIInChI=1S/C18H13F2N3O2S2/c19-12-2-1-11(15(20)5-12)7-25-14-3-4-21-13(6-14)10-27(24)18-22-16-8-26-9-17(16)23-18/h1-6,8-9H,7,10H2,(H,22,23)
InChIKeyFACADWWILYMHLV-UHFFFAOYSA-N
XLogP4.18
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2,4-difluorophenyl)methoxy]-2-pyridinyl]methylsulfinyl]-1H-thieno[3,4-d]imidazole?
The IUPAC name of 2-[[4-[(2,4-difluorophenyl)methoxy]-2-pyridinyl]methylsulfinyl]-1H-thieno[3,4-d]imidazole (CID 14426019) is 2-[[4-[(2,4-difluorophenyl)methoxy]-2-pyridinyl]methylsulfinyl]-1H-thieno[3,4-d]imidazole.
What is the SMILES notation for 2-[[4-[(2,4-difluorophenyl)methoxy]-2-pyridinyl]methylsulfinyl]-1H-thieno[3,4-d]imidazole?
The canonical SMILES for 2-[[4-[(2,4-difluorophenyl)methoxy]-2-pyridinyl]methylsulfinyl]-1H-thieno[3,4-d]imidazole is O=S(Cc1cc(OCc2ccc(F)cc2F)ccn1)c1nc2cscc2[nH]1.
What is the InChIKey of 2-[[4-[(2,4-difluorophenyl)methoxy]-2-pyridinyl]methylsulfinyl]-1H-thieno[3,4-d]imidazole?
The InChIKey is FACADWWILYMHLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F2N3O2S2/c19-12-2-1-11(15(20)5-12)7-25-14-3-4-21-13(6-14)10-27(24)18-22-16-8-26-9-17(16)23-18/h1-6,8-9H,7,10H2,(H,22,23).
What are the key properties of 2-[[4-[(2,4-difluorophenyl)methoxy]-2-pyridinyl]methylsulfinyl]-1H-thieno[3,4-d]imidazole?
2-[[4-[(2,4-difluorophenyl)methoxy]-2-pyridinyl]methylsulfinyl]-1H-thieno[3,4-d]imidazole has a molecular weight of 405.45 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(2,4-difluorophenyl)methoxy]-2-pyridinyl]methylsulfinyl]-1H-thieno[3,4-d]imidazole is sourced from PubChem (CID 14426019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).