2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-4-(4-methoxyphenyl)-1H-thieno[3,4-d]imidazole

C21H21N3O3S2 — CID 14403025

IUPAC2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-4-(4-methoxyphenyl)-1H-thieno[3,4-d]imidazole
SMILESCOc1ccc(-c2scc3[nH]c(S(=O)Cc4ncc(C)c(OC)c4C)nc23)cc1
InChIInChI=1S/C21H21N3O3S2/c1-12-9-22-17(13(2)19(12)27-4)11-29(25)21-23-16-10-28-20(18(16)24-21)14-5-7-15(26-3)8-6-14/h5-10H,11H2,1-4H3,(H,23,24)
InChIKeyFKGWLMFXZDTKAN-UHFFFAOYSA-N
MW427.55 g/mol
LogP4.63
Rot. Bonds6

About 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-4-(4-methoxyphenyl)-1H-thieno[3,4-d]imidazole

2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-4-(4-methoxyphenyl)-1H-thieno[3,4-d]imidazole (PubChem CID 14403025) has the molecular formula C21H21N3O3S2 and a molecular weight of 427.55 g/mol. Its IUPAC name is 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-4-(4-methoxyphenyl)-1H-thieno[3,4-d]imidazole.

Molecular Properties

Compound Name2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-4-(4-methoxyphenyl)-1H-thieno[3,4-d]imidazole
PubChem CID14403025
Molecular FormulaC21H21N3O3S2
Molecular Weight427.55 g/mol
Exact Mass427.10
IUPAC Name2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-4-(4-methoxyphenyl)-1H-thieno[3,4-d]imidazole
SMILESCOc1ccc(-c2scc3[nH]c(S(=O)Cc4ncc(C)c(OC)c4C)nc23)cc1
InChIInChI=1S/C21H21N3O3S2/c1-12-9-22-17(13(2)19(12)27-4)11-29(25)21-23-16-10-28-20(18(16)24-21)14-5-7-15(26-3)8-6-14/h5-10H,11H2,1-4H3,(H,23,24)
InChIKeyFKGWLMFXZDTKAN-UHFFFAOYSA-N
XLogP4.63
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-4-(4-methoxyphenyl)-1H-thieno[3,4-d]imidazole?
The IUPAC name of 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-4-(4-methoxyphenyl)-1H-thieno[3,4-d]imidazole (CID 14403025) is 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-4-(4-methoxyphenyl)-1H-thieno[3,4-d]imidazole.
What is the SMILES notation for 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-4-(4-methoxyphenyl)-1H-thieno[3,4-d]imidazole?
The canonical SMILES for 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-4-(4-methoxyphenyl)-1H-thieno[3,4-d]imidazole is COc1ccc(-c2scc3[nH]c(S(=O)Cc4ncc(C)c(OC)c4C)nc23)cc1.
What is the InChIKey of 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-4-(4-methoxyphenyl)-1H-thieno[3,4-d]imidazole?
The InChIKey is FKGWLMFXZDTKAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3S2/c1-12-9-22-17(13(2)19(12)27-4)11-29(25)21-23-16-10-28-20(18(16)24-21)14-5-7-15(26-3)8-6-14/h5-10H,11H2,1-4H3,(H,23,24).
What are the key properties of 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-4-(4-methoxyphenyl)-1H-thieno[3,4-d]imidazole?
2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-4-(4-methoxyphenyl)-1H-thieno[3,4-d]imidazole has a molecular weight of 427.55 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-4-(4-methoxyphenyl)-1H-thieno[3,4-d]imidazole is sourced from PubChem (CID 14403025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).