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

C12H10ClN3O2S2 — CID 14154368

IUPAC2-[(3-chloro-4-methoxy-2-pyridinyl)methylsulfinyl]-1H-thieno[3,4-d]imidazole
SMILESCOc1ccnc(CS(=O)c2nc3cscc3[nH]2)c1Cl
InChIInChI=1S/C12H10ClN3O2S2/c1-18-10-2-3-14-9(11(10)13)6-20(17)12-15-7-4-19-5-8(7)16-12/h2-5H,6H2,1H3,(H,15,16)
InChIKeyPJGQDKVYIBWXND-UHFFFAOYSA-N
MW327.82 g/mol
LogP2.99
Rot. Bonds4

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

2-[(3-chloro-4-methoxy-2-pyridinyl)methylsulfinyl]-1H-thieno[3,4-d]imidazole (PubChem CID 14154368) has the molecular formula C12H10ClN3O2S2 and a molecular weight of 327.82 g/mol. Its IUPAC name is 2-[(3-chloro-4-methoxy-2-pyridinyl)methylsulfinyl]-1H-thieno[3,4-d]imidazole.

Molecular Properties

Compound Name2-[(3-chloro-4-methoxy-2-pyridinyl)methylsulfinyl]-1H-thieno[3,4-d]imidazole
PubChem CID14154368
Molecular FormulaC12H10ClN3O2S2
Molecular Weight327.82 g/mol
Exact Mass326.99
IUPAC Name2-[(3-chloro-4-methoxy-2-pyridinyl)methylsulfinyl]-1H-thieno[3,4-d]imidazole
SMILESCOc1ccnc(CS(=O)c2nc3cscc3[nH]2)c1Cl
InChIInChI=1S/C12H10ClN3O2S2/c1-18-10-2-3-14-9(11(10)13)6-20(17)12-15-7-4-19-5-8(7)16-12/h2-5H,6H2,1H3,(H,15,16)
InChIKeyPJGQDKVYIBWXND-UHFFFAOYSA-N
XLogP2.99
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.82
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Saviprazole
CID 65942
2-[3-Methoxy-4-(2,2,3,3-tetrafluoro-propoxy)-pyridin-2-ylmethanesulfinyl]-3H-thieno[3,4-d]imidazole
CID 14403007
2-[[3-Methoxy-4-(2,2,3,3,3-pentafluoropropyloxy)-2-pyridinyl]methylsulfinyl]-1H-thieno[3,4-d]imidazole
CID 14403008
2-[[4-(2,4-difluorophenoxy)-2-pyridinyl]methylsulfinyl]-1H-thieno[3,4-d]imidazole
CID 14426029
2-[[4-(2,2,3,3,3-Pentafluoropropyloxy)-2-pyridinyl]methylsulfinyl]-1H-thieno[3,4-d]imidazole
CID 14721628
2-[[5-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methylsulfinyl]-1H-thieno[3,4-d]imidazole
CID 15133683
4,6-Dimethyl-2-[[4-(2,2,3,3,3-pentafluoropropyloxy)-2-pyridinyl]methylsulfinyl]-1H-thieno[3,4-d]imidazole
CID 15133691
2-[(4-phenylmethoxy-2-pyridinyl)methylsulfinyl]-1H-thieno[3,4-d]imidazole
CID 14154365
2-[[3,4-bis(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-thieno[3,4-d]imidazole
CID 14402997
2-[[4-[(4-chlorophenyl)methoxy]-2-pyridinyl]methylsulfinyl]-1H-thieno[3,4-d]imidazole
CID 14426022
2-[(4-butoxy-2-pyridinyl)methylsulfinyl]-1H-thieno[3,4-d]imidazole
CID 15133667
2-[(3-chloro-4-propan-2-yloxy-2-pyridinyl)methylsulfinyl]-1H-thieno[3,4-d]imidazole
CID 15133670

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-methoxy-2-pyridinyl)methylsulfinyl]-1H-thieno[3,4-d]imidazole?
The IUPAC name of 2-[(3-chloro-4-methoxy-2-pyridinyl)methylsulfinyl]-1H-thieno[3,4-d]imidazole (CID 14154368) is 2-[(3-chloro-4-methoxy-2-pyridinyl)methylsulfinyl]-1H-thieno[3,4-d]imidazole.
What is the SMILES notation for 2-[(3-chloro-4-methoxy-2-pyridinyl)methylsulfinyl]-1H-thieno[3,4-d]imidazole?
The canonical SMILES for 2-[(3-chloro-4-methoxy-2-pyridinyl)methylsulfinyl]-1H-thieno[3,4-d]imidazole is COc1ccnc(CS(=O)c2nc3cscc3[nH]2)c1Cl.
What is the InChIKey of 2-[(3-chloro-4-methoxy-2-pyridinyl)methylsulfinyl]-1H-thieno[3,4-d]imidazole?
The InChIKey is PJGQDKVYIBWXND-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN3O2S2/c1-18-10-2-3-14-9(11(10)13)6-20(17)12-15-7-4-19-5-8(7)16-12/h2-5H,6H2,1H3,(H,15,16).
What are the key properties of 2-[(3-chloro-4-methoxy-2-pyridinyl)methylsulfinyl]-1H-thieno[3,4-d]imidazole?
2-[(3-chloro-4-methoxy-2-pyridinyl)methylsulfinyl]-1H-thieno[3,4-d]imidazole has a molecular weight of 327.82 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-methoxy-2-pyridinyl)methylsulfinyl]-1H-thieno[3,4-d]imidazole is sourced from PubChem (CID 14154368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).