2-[(3-chloro-4-propan-2-yloxy-2-pyridinyl)methylsulfinyl]-1H-thieno[3,4-d]imidazole

C14H14ClN3O2S2 — CID 15133670

IUPAC2-[(3-chloro-4-propan-2-yloxy-2-pyridinyl)methylsulfinyl]-1H-thieno[3,4-d]imidazole
SMILESCC(C)Oc1ccnc(CS(=O)c2nc3cscc3[nH]2)c1Cl
InChIInChI=1S/C14H14ClN3O2S2/c1-8(2)20-12-3-4-16-11(13(12)15)7-22(19)14-17-9-5-21-6-10(9)18-14/h3-6,8H,7H2,1-2H3,(H,17,18)
InChIKeyRQVIYEQFPQNVJF-UHFFFAOYSA-N
MW355.87 g/mol
LogP3.77
Rot. Bonds5

About 2-[(3-chloro-4-propan-2-yloxy-2-pyridinyl)methylsulfinyl]-1H-thieno[3,4-d]imidazole

2-[(3-chloro-4-propan-2-yloxy-2-pyridinyl)methylsulfinyl]-1H-thieno[3,4-d]imidazole (PubChem CID 15133670) has the molecular formula C14H14ClN3O2S2 and a molecular weight of 355.87 g/mol. Its IUPAC name is 2-[(3-chloro-4-propan-2-yloxy-2-pyridinyl)methylsulfinyl]-1H-thieno[3,4-d]imidazole.

Molecular Properties

Compound Name2-[(3-chloro-4-propan-2-yloxy-2-pyridinyl)methylsulfinyl]-1H-thieno[3,4-d]imidazole
PubChem CID15133670
Molecular FormulaC14H14ClN3O2S2
Molecular Weight355.87 g/mol
Exact Mass355.02
IUPAC Name2-[(3-chloro-4-propan-2-yloxy-2-pyridinyl)methylsulfinyl]-1H-thieno[3,4-d]imidazole
SMILESCC(C)Oc1ccnc(CS(=O)c2nc3cscc3[nH]2)c1Cl
InChIInChI=1S/C14H14ClN3O2S2/c1-8(2)20-12-3-4-16-11(13(12)15)7-22(19)14-17-9-5-21-6-10(9)18-14/h3-6,8H,7H2,1-2H3,(H,17,18)
InChIKeyRQVIYEQFPQNVJF-UHFFFAOYSA-N
XLogP3.77
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.87
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-propan-2-yloxy-2-pyridinyl)methylsulfinyl]-1H-thieno[3,4-d]imidazole?
The IUPAC name of 2-[(3-chloro-4-propan-2-yloxy-2-pyridinyl)methylsulfinyl]-1H-thieno[3,4-d]imidazole (CID 15133670) is 2-[(3-chloro-4-propan-2-yloxy-2-pyridinyl)methylsulfinyl]-1H-thieno[3,4-d]imidazole.
What is the SMILES notation for 2-[(3-chloro-4-propan-2-yloxy-2-pyridinyl)methylsulfinyl]-1H-thieno[3,4-d]imidazole?
The canonical SMILES for 2-[(3-chloro-4-propan-2-yloxy-2-pyridinyl)methylsulfinyl]-1H-thieno[3,4-d]imidazole is CC(C)Oc1ccnc(CS(=O)c2nc3cscc3[nH]2)c1Cl.
What is the InChIKey of 2-[(3-chloro-4-propan-2-yloxy-2-pyridinyl)methylsulfinyl]-1H-thieno[3,4-d]imidazole?
The InChIKey is RQVIYEQFPQNVJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3O2S2/c1-8(2)20-12-3-4-16-11(13(12)15)7-22(19)14-17-9-5-21-6-10(9)18-14/h3-6,8H,7H2,1-2H3,(H,17,18).
What are the key properties of 2-[(3-chloro-4-propan-2-yloxy-2-pyridinyl)methylsulfinyl]-1H-thieno[3,4-d]imidazole?
2-[(3-chloro-4-propan-2-yloxy-2-pyridinyl)methylsulfinyl]-1H-thieno[3,4-d]imidazole has a molecular weight of 355.87 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-propan-2-yloxy-2-pyridinyl)methylsulfinyl]-1H-thieno[3,4-d]imidazole is sourced from PubChem (CID 15133670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).