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

C18H14ClN3O2S2 — CID 14426022

IUPAC2-[[4-[(4-chlorophenyl)methoxy]-2-pyridinyl]methylsulfinyl]-1H-thieno[3,4-d]imidazole
SMILESO=S(Cc1cc(OCc2ccc(Cl)cc2)ccn1)c1nc2cscc2[nH]1
InChIInChI=1S/C18H14ClN3O2S2/c19-13-3-1-12(2-4-13)8-24-15-5-6-20-14(7-15)11-26(23)18-21-16-9-25-10-17(16)22-18/h1-7,9-10H,8,11H2,(H,21,22)
InChIKeyWTCIHJWNYNMOKA-UHFFFAOYSA-N
MW403.92 g/mol
LogP4.56
Rot. Bonds6

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

2-[[4-[(4-chlorophenyl)methoxy]-2-pyridinyl]methylsulfinyl]-1H-thieno[3,4-d]imidazole (PubChem CID 14426022) has the molecular formula C18H14ClN3O2S2 and a molecular weight of 403.92 g/mol. Its IUPAC name is 2-[[4-[(4-chlorophenyl)methoxy]-2-pyridinyl]methylsulfinyl]-1H-thieno[3,4-d]imidazole.

Molecular Properties

Compound Name2-[[4-[(4-chlorophenyl)methoxy]-2-pyridinyl]methylsulfinyl]-1H-thieno[3,4-d]imidazole
PubChem CID14426022
Molecular FormulaC18H14ClN3O2S2
Molecular Weight403.92 g/mol
Exact Mass403.02
IUPAC Name2-[[4-[(4-chlorophenyl)methoxy]-2-pyridinyl]methylsulfinyl]-1H-thieno[3,4-d]imidazole
SMILESO=S(Cc1cc(OCc2ccc(Cl)cc2)ccn1)c1nc2cscc2[nH]1
InChIInChI=1S/C18H14ClN3O2S2/c19-13-3-1-12(2-4-13)8-24-15-5-6-20-14(7-15)11-26(23)18-21-16-9-25-10-17(16)22-18/h1-7,9-10H,8,11H2,(H,21,22)
InChIKeyWTCIHJWNYNMOKA-UHFFFAOYSA-N
XLogP4.56
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.92
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(4-chlorophenyl)methoxy]-2-pyridinyl]methylsulfinyl]-1H-thieno[3,4-d]imidazole?
The IUPAC name of 2-[[4-[(4-chlorophenyl)methoxy]-2-pyridinyl]methylsulfinyl]-1H-thieno[3,4-d]imidazole (CID 14426022) is 2-[[4-[(4-chlorophenyl)methoxy]-2-pyridinyl]methylsulfinyl]-1H-thieno[3,4-d]imidazole.
What is the SMILES notation for 2-[[4-[(4-chlorophenyl)methoxy]-2-pyridinyl]methylsulfinyl]-1H-thieno[3,4-d]imidazole?
The canonical SMILES for 2-[[4-[(4-chlorophenyl)methoxy]-2-pyridinyl]methylsulfinyl]-1H-thieno[3,4-d]imidazole is O=S(Cc1cc(OCc2ccc(Cl)cc2)ccn1)c1nc2cscc2[nH]1.
What is the InChIKey of 2-[[4-[(4-chlorophenyl)methoxy]-2-pyridinyl]methylsulfinyl]-1H-thieno[3,4-d]imidazole?
The InChIKey is WTCIHJWNYNMOKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN3O2S2/c19-13-3-1-12(2-4-13)8-24-15-5-6-20-14(7-15)11-26(23)18-21-16-9-25-10-17(16)22-18/h1-7,9-10H,8,11H2,(H,21,22).
What are the key properties of 2-[[4-[(4-chlorophenyl)methoxy]-2-pyridinyl]methylsulfinyl]-1H-thieno[3,4-d]imidazole?
2-[[4-[(4-chlorophenyl)methoxy]-2-pyridinyl]methylsulfinyl]-1H-thieno[3,4-d]imidazole has a molecular weight of 403.92 g/mol, XLogP of 4.56, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(4-chlorophenyl)methoxy]-2-pyridinyl]methylsulfinyl]-1H-thieno[3,4-d]imidazole is sourced from PubChem (CID 14426022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).