2-[5-methoxy-1-(2-methylsulfanylpyrimidin-4-yl)benzimidazol-2-yl]quinoline;2-[5-methoxy-1-(2-methylsulfonylpyrimidin-4-yl)benzimidazol-2-yl]quinoline

C44H34N10O4S2 — CID 160899900

IUPAC2-[5-methoxy-1-(2-methylsulfanylpyrimidin-4-yl)benzimidazol-2-yl]quinoline;2-[5-methoxy-1-(2-methylsulfonylpyrimidin-4-yl)benzimidazol-2-yl]quinoline
SMILESCOc1ccc2c(c1)nc(-c1ccc3ccccc3n1)n2-c1ccnc(S(C)(=O)=O)n1.COc1ccc2c(c1)nc(-c1ccc3ccccc3n1)n2-c1ccnc(SC)n1
InChIInChI=1S/C22H17N5O3S.C22H17N5OS/c1-30-15-8-10-19-18(13-15)25-21(17-9-7-14-5-3-4-6-16(14)24-17)27(19)20-11-12-23-22(26-20)31(2,28)29;1-28-15-8-10-19-18(13-15)25-21(27(19)20-11-12-23-22(26-20)29-2)17-9-7-14-5-3-4-6-16(14)24-17/h3-13H,1-2H3;3-13H,1-2H3
InChIKeySPJCKCKMMFTYOH-UHFFFAOYSA-N
MW830.96 g/mol
LogP8.20
Rot. Bonds8

About 2-[5-methoxy-1-(2-methylsulfanylpyrimidin-4-yl)benzimidazol-2-yl]quinoline;2-[5-methoxy-1-(2-methylsulfonylpyrimidin-4-yl)benzimidazol-2-yl]quinoline

2-[5-methoxy-1-(2-methylsulfanylpyrimidin-4-yl)benzimidazol-2-yl]quinoline;2-[5-methoxy-1-(2-methylsulfonylpyrimidin-4-yl)benzimidazol-2-yl]quinoline (PubChem CID 160899900) has the molecular formula C44H34N10O4S2 and a molecular weight of 830.96 g/mol. Its IUPAC name is 2-[5-methoxy-1-(2-methylsulfanylpyrimidin-4-yl)benzimidazol-2-yl]quinoline;2-[5-methoxy-1-(2-methylsulfonylpyrimidin-4-yl)benzimidazol-2-yl]quinoline.

Molecular Properties

Compound Name2-[5-methoxy-1-(2-methylsulfanylpyrimidin-4-yl)benzimidazol-2-yl]quinoline;2-[5-methoxy-1-(2-methylsulfonylpyrimidin-4-yl)benzimidazol-2-yl]quinoline
PubChem CID160899900
Molecular FormulaC44H34N10O4S2
Molecular Weight830.96 g/mol
Exact Mass830.22
IUPAC Name2-[5-methoxy-1-(2-methylsulfanylpyrimidin-4-yl)benzimidazol-2-yl]quinoline;2-[5-methoxy-1-(2-methylsulfonylpyrimidin-4-yl)benzimidazol-2-yl]quinoline
SMILESCOc1ccc2c(c1)nc(-c1ccc3ccccc3n1)n2-c1ccnc(S(C)(=O)=O)n1.COc1ccc2c(c1)nc(-c1ccc3ccccc3n1)n2-c1ccnc(SC)n1
InChIInChI=1S/C22H17N5O3S.C22H17N5OS/c1-30-15-8-10-19-18(13-15)25-21(17-9-7-14-5-3-4-6-16(14)24-17)27(19)20-11-12-23-22(26-20)31(2,28)29;1-28-15-8-10-19-18(13-15)25-21(27(19)20-11-12-23-22(26-20)29-2)17-9-7-14-5-3-4-6-16(14)24-17/h3-13H,1-2H3;3-13H,1-2H3
InChIKeySPJCKCKMMFTYOH-UHFFFAOYSA-N
XLogP8.20
TPSA165.58 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500830.96
LogP ≤ 58.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

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Related Compounds

Omeprazole Magnesium
CID 130564
Esomeprazole Magnesium
CID 9568613
Esomeprazole Strontium
CID 16048656
Esomeprazole magnesium dihydrate
CID 17747012
Esomeprazole magnesium trihydrate
CID 21121303
Magnesium omeprazole
CID 5311083
US11834453, Example 2
CID 162428954
(s)-Omeprazole magnesium trihydrate
CID 130565
5-Methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-ide
CID 133053838
US11834453, Example 224
CID 167318645
US11834453, Example 125
CID 167318853
US11834453, Example 119
CID 167318875

Frequently Asked Questions

What is the IUPAC name of 2-[5-methoxy-1-(2-methylsulfanylpyrimidin-4-yl)benzimidazol-2-yl]quinoline;2-[5-methoxy-1-(2-methylsulfonylpyrimidin-4-yl)benzimidazol-2-yl]quinoline?
The IUPAC name of 2-[5-methoxy-1-(2-methylsulfanylpyrimidin-4-yl)benzimidazol-2-yl]quinoline;2-[5-methoxy-1-(2-methylsulfonylpyrimidin-4-yl)benzimidazol-2-yl]quinoline (CID 160899900) is 2-[5-methoxy-1-(2-methylsulfanylpyrimidin-4-yl)benzimidazol-2-yl]quinoline;2-[5-methoxy-1-(2-methylsulfonylpyrimidin-4-yl)benzimidazol-2-yl]quinoline.
What is the SMILES notation for 2-[5-methoxy-1-(2-methylsulfanylpyrimidin-4-yl)benzimidazol-2-yl]quinoline;2-[5-methoxy-1-(2-methylsulfonylpyrimidin-4-yl)benzimidazol-2-yl]quinoline?
The canonical SMILES for 2-[5-methoxy-1-(2-methylsulfanylpyrimidin-4-yl)benzimidazol-2-yl]quinoline;2-[5-methoxy-1-(2-methylsulfonylpyrimidin-4-yl)benzimidazol-2-yl]quinoline is COc1ccc2c(c1)nc(-c1ccc3ccccc3n1)n2-c1ccnc(S(C)(=O)=O)n1.COc1ccc2c(c1)nc(-c1ccc3ccccc3n1)n2-c1ccnc(SC)n1.
What is the InChIKey of 2-[5-methoxy-1-(2-methylsulfanylpyrimidin-4-yl)benzimidazol-2-yl]quinoline;2-[5-methoxy-1-(2-methylsulfonylpyrimidin-4-yl)benzimidazol-2-yl]quinoline?
The InChIKey is SPJCKCKMMFTYOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N5O3S.C22H17N5OS/c1-30-15-8-10-19-18(13-15)25-21(17-9-7-14-5-3-4-6-16(14)24-17)27(19)20-11-12-23-22(26-20)31(2,28)29;1-28-15-8-10-19-18(13-15)25-21(27(19)20-11-12-23-22(26-20)29-2)17-9-7-14-5-3-4-6-16(14)24-17/h3-13H,1-2H3;3-13H,1-2H3.
What are the key properties of 2-[5-methoxy-1-(2-methylsulfanylpyrimidin-4-yl)benzimidazol-2-yl]quinoline;2-[5-methoxy-1-(2-methylsulfonylpyrimidin-4-yl)benzimidazol-2-yl]quinoline?
2-[5-methoxy-1-(2-methylsulfanylpyrimidin-4-yl)benzimidazol-2-yl]quinoline;2-[5-methoxy-1-(2-methylsulfonylpyrimidin-4-yl)benzimidazol-2-yl]quinoline has a molecular weight of 830.96 g/mol, XLogP of 8.20, 8 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methoxy-1-(2-methylsulfanylpyrimidin-4-yl)benzimidazol-2-yl]quinoline;2-[5-methoxy-1-(2-methylsulfonylpyrimidin-4-yl)benzimidazol-2-yl]quinoline is sourced from PubChem (CID 160899900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).