[4-methoxy-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]-3-pyridinyl]methanol;2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole

C32H31F3N6O3S2 — CID 123678283

IUPAC[4-methoxy-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]-3-pyridinyl]methanol;2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole
SMILESCOc1ccnc(CSc2nc3ccc(C)cc3[nH]2)c1CO.Cc1c(OCC(F)(F)F)ccnc1CSc1nc2ccccc2[nH]1
InChIInChI=1S/C16H14F3N3OS.C16H17N3O2S/c1-10-13(20-7-6-14(10)23-9-16(17,18)19)8-24-15-21-11-4-2-3-5-12(11)22-15;1-10-3-4-12-13(7-10)19-16(18-12)22-9-14-11(8-20)15(21-2)5-6-17-14/h2-7H,8-9H2,1H3,(H,21,22);3-7,20H,8-9H2,1-2H3,(H,18,19)
InChIKeyHBLOBLKEYUXPPU-UHFFFAOYSA-N
MW668.77 g/mol
LogP7.56
Rot. Bonds10

About [4-methoxy-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]-3-pyridinyl]methanol;2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole

[4-methoxy-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]-3-pyridinyl]methanol;2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole (PubChem CID 123678283) has the molecular formula C32H31F3N6O3S2 and a molecular weight of 668.77 g/mol. Its IUPAC name is [4-methoxy-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]-3-pyridinyl]methanol;2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole.

Molecular Properties

Compound Name[4-methoxy-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]-3-pyridinyl]methanol;2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole
PubChem CID123678283
Molecular FormulaC32H31F3N6O3S2
Molecular Weight668.77 g/mol
Exact Mass668.19
IUPAC Name[4-methoxy-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]-3-pyridinyl]methanol;2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole
SMILESCOc1ccnc(CSc2nc3ccc(C)cc3[nH]2)c1CO.Cc1c(OCC(F)(F)F)ccnc1CSc1nc2ccccc2[nH]1
InChIInChI=1S/C16H14F3N3OS.C16H17N3O2S/c1-10-13(20-7-6-14(10)23-9-16(17,18)19)8-24-15-21-11-4-2-3-5-12(11)22-15;1-10-3-4-12-13(7-10)19-16(18-12)22-9-14-11(8-20)15(21-2)5-6-17-14/h2-7H,8-9H2,1H3,(H,21,22);3-7,20H,8-9H2,1-2H3,(H,18,19)
InChIKeyHBLOBLKEYUXPPU-UHFFFAOYSA-N
XLogP7.56
TPSA121.83 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.77
LogP ≤ 57.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze [4-methoxy-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]-3-pyridinyl]methanol;2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole with MolForge

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Launch Full Analysis

Related Compounds

Lansoprazole
CID 3883
Dexlansoprazole
CID 9578005
Lansoprazole sulfide
CID 1094080
Hydroxyomeprazole
CID 119560
Rabeprazole-thioether
CID 9949996
5-Hydroxy Lansoprazole Sulfide
CID 71749087
3-Hydroxyomeprazole
CID 71587579
5-(2,2,2-Trifluoroethoxy)-2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole
CID 15163494
2-[(5-methyl-4-phenylmethoxypyridin-2-yl)methylsulfinyl]-6-(trifluoromethyl)-1H-benzimidazole
CID 44522803
5-Hydroxylansoprazole
CID 9800271
Desmethyl rabeprazole thioether
CID 15166260
5-Hydroxylansoprazole sulfone
CID 90478568

Frequently Asked Questions

What is the IUPAC name of [4-methoxy-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]-3-pyridinyl]methanol;2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole?
The IUPAC name of [4-methoxy-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]-3-pyridinyl]methanol;2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole (CID 123678283) is [4-methoxy-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]-3-pyridinyl]methanol;2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole.
What is the SMILES notation for [4-methoxy-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]-3-pyridinyl]methanol;2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole?
The canonical SMILES for [4-methoxy-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]-3-pyridinyl]methanol;2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole is COc1ccnc(CSc2nc3ccc(C)cc3[nH]2)c1CO.Cc1c(OCC(F)(F)F)ccnc1CSc1nc2ccccc2[nH]1.
What is the InChIKey of [4-methoxy-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]-3-pyridinyl]methanol;2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole?
The InChIKey is HBLOBLKEYUXPPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N3OS.C16H17N3O2S/c1-10-13(20-7-6-14(10)23-9-16(17,18)19)8-24-15-21-11-4-2-3-5-12(11)22-15;1-10-3-4-12-13(7-10)19-16(18-12)22-9-14-11(8-20)15(21-2)5-6-17-14/h2-7H,8-9H2,1H3,(H,21,22);3-7,20H,8-9H2,1-2H3,(H,18,19).
What are the key properties of [4-methoxy-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]-3-pyridinyl]methanol;2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole?
[4-methoxy-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]-3-pyridinyl]methanol;2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole has a molecular weight of 668.77 g/mol, XLogP of 7.56, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methoxy-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]-3-pyridinyl]methanol;2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole is sourced from PubChem (CID 123678283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).