[2-[[2-(dimethylamino)-5-methoxyphenyl]methylsulfinyl]-3H-benzimidazol-5-yl]-phenylmethanone

C24H23N3O3S — CID 57107128

IUPAC[2-[[2-(dimethylamino)-5-methoxyphenyl]methylsulfinyl]-3H-benzimidazol-5-yl]-phenylmethanone
SMILESCOc1ccc(N(C)C)c(CS(=O)c2nc3ccc(C(=O)c4ccccc4)cc3[nH]2)c1
InChIInChI=1S/C24H23N3O3S/c1-27(2)22-12-10-19(30-3)13-18(22)15-31(29)24-25-20-11-9-17(14-21(20)26-24)23(28)16-7-5-4-6-8-16/h4-14H,15H2,1-3H3,(H,25,26)
InChIKeyRGQJLXQGUDAWBR-UHFFFAOYSA-N
MW433.53 g/mol
LogP4.18
Rot. Bonds7

About [2-[[2-(dimethylamino)-5-methoxyphenyl]methylsulfinyl]-3H-benzimidazol-5-yl]-phenylmethanone

[2-[[2-(dimethylamino)-5-methoxyphenyl]methylsulfinyl]-3H-benzimidazol-5-yl]-phenylmethanone (PubChem CID 57107128) has the molecular formula C24H23N3O3S and a molecular weight of 433.53 g/mol. Its IUPAC name is [2-[[2-(dimethylamino)-5-methoxyphenyl]methylsulfinyl]-3H-benzimidazol-5-yl]-phenylmethanone.

Molecular Properties

Compound Name[2-[[2-(dimethylamino)-5-methoxyphenyl]methylsulfinyl]-3H-benzimidazol-5-yl]-phenylmethanone
PubChem CID57107128
Molecular FormulaC24H23N3O3S
Molecular Weight433.53 g/mol
Exact Mass433.15
IUPAC Name[2-[[2-(dimethylamino)-5-methoxyphenyl]methylsulfinyl]-3H-benzimidazol-5-yl]-phenylmethanone
SMILESCOc1ccc(N(C)C)c(CS(=O)c2nc3ccc(C(=O)c4ccccc4)cc3[nH]2)c1
InChIInChI=1S/C24H23N3O3S/c1-27(2)22-12-10-19(30-3)13-18(22)15-31(29)24-25-20-11-9-17(14-21(20)26-24)23(28)16-7-5-4-6-8-16/h4-14H,15H2,1-3H3,(H,25,26)
InChIKeyRGQJLXQGUDAWBR-UHFFFAOYSA-N
XLogP4.18
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-(5H-[1,3]dioxolo[4,5-f]benzimidazol-6-ylsulfinylmethyl)-4-methoxy-N,N-dimethylaniline
CID 70425313
2-[(6-methoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-N,N,3-trimethylaniline
CID 14578624
phenyl-[2-[(2-piperidin-1-ylphenyl)methylsulfinyl]-3H-benzimidazol-5-yl]methanone
CID 54252505
2-[(5,6-dimethoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-N,N,4-trimethylaniline
CID 14578613
2-[(6-methoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-N,N-dimethylpyrimidin-4-amine
CID 14306142
6-methoxy-2-(pyridin-2-ylmethylsulfinyl)-1H-benzimidazole
CID 13018818
6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole;phthalic acid
CID 67707184
2-[(5-butoxy-6-ethoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-N,N-dimethylaniline
CID 14578618
8-[(6-methoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-1-prop-2-enyl-3,4-dihydro-2H-quinoline
CID 15053218
[4-methoxy-6-[[(S)-(6-methoxy-1H-benzimidazol-2-yl)sulfinyl]methyl]-5-methyl-3-pyridinyl]methanol
CID 40507393
[4-[2,2-bis(4-methoxyphenyl)-1-phenylethenyl]phenyl]-phenylmethanone
CID 134955229
2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-1-(4-phenylphenyl)ethanone
CID 2858387

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(dimethylamino)-5-methoxyphenyl]methylsulfinyl]-3H-benzimidazol-5-yl]-phenylmethanone?
The IUPAC name of [2-[[2-(dimethylamino)-5-methoxyphenyl]methylsulfinyl]-3H-benzimidazol-5-yl]-phenylmethanone (CID 57107128) is [2-[[2-(dimethylamino)-5-methoxyphenyl]methylsulfinyl]-3H-benzimidazol-5-yl]-phenylmethanone.
What is the SMILES notation for [2-[[2-(dimethylamino)-5-methoxyphenyl]methylsulfinyl]-3H-benzimidazol-5-yl]-phenylmethanone?
The canonical SMILES for [2-[[2-(dimethylamino)-5-methoxyphenyl]methylsulfinyl]-3H-benzimidazol-5-yl]-phenylmethanone is COc1ccc(N(C)C)c(CS(=O)c2nc3ccc(C(=O)c4ccccc4)cc3[nH]2)c1.
What is the InChIKey of [2-[[2-(dimethylamino)-5-methoxyphenyl]methylsulfinyl]-3H-benzimidazol-5-yl]-phenylmethanone?
The InChIKey is RGQJLXQGUDAWBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O3S/c1-27(2)22-12-10-19(30-3)13-18(22)15-31(29)24-25-20-11-9-17(14-21(20)26-24)23(28)16-7-5-4-6-8-16/h4-14H,15H2,1-3H3,(H,25,26).
What are the key properties of [2-[[2-(dimethylamino)-5-methoxyphenyl]methylsulfinyl]-3H-benzimidazol-5-yl]-phenylmethanone?
[2-[[2-(dimethylamino)-5-methoxyphenyl]methylsulfinyl]-3H-benzimidazol-5-yl]-phenylmethanone has a molecular weight of 433.53 g/mol, XLogP of 4.18, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(dimethylamino)-5-methoxyphenyl]methylsulfinyl]-3H-benzimidazol-5-yl]-phenylmethanone is sourced from PubChem (CID 57107128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).