2-(1H-imidazol-2-yl)-5-[(6-nitro-1H-benzimidazol-2-yl)sulfanylmethyl]-2-[(1S)-1-phenylethoxy]-3,4-dihydronaphthalen-1-one

C29H25N5O4S — CID 139971985

IUPAC2-(1H-imidazol-2-yl)-5-[(6-nitro-1H-benzimidazol-2-yl)sulfanylmethyl]-2-[(1S)-1-phenylethoxy]-3,4-dihydronaphthalen-1-one
SMILESC[C@H](OC1(c2ncc[nH]2)CCc2c(CSc3nc4ccc([N+](=O)[O-])cc4[nH]3)cccc2C1=O)c1ccccc1
InChIInChI=1S/C29H25N5O4S/c1-18(19-6-3-2-4-7-19)38-29(27-30-14-15-31-27)13-12-22-20(8-5-9-23(22)26(29)35)17-39-28-32-24-11-10-21(34(36)37)16-25(24)33-28/h2-11,14-16,18H,12-13,17H2,1H3,(H,30,31)(H,32,33)/t18-,29?/m0/s1
InChIKeyJYDQBKGYZYRXSD-STFFIMJZSA-N
MW539.62 g/mol
LogP6.29
Rot. Bonds8

About 2-(1H-imidazol-2-yl)-5-[(6-nitro-1H-benzimidazol-2-yl)sulfanylmethyl]-2-[(1S)-1-phenylethoxy]-3,4-dihydronaphthalen-1-one

2-(1H-imidazol-2-yl)-5-[(6-nitro-1H-benzimidazol-2-yl)sulfanylmethyl]-2-[(1S)-1-phenylethoxy]-3,4-dihydronaphthalen-1-one (PubChem CID 139971985) has the molecular formula C29H25N5O4S and a molecular weight of 539.62 g/mol. Its IUPAC name is 2-(1H-imidazol-2-yl)-5-[(6-nitro-1H-benzimidazol-2-yl)sulfanylmethyl]-2-[(1S)-1-phenylethoxy]-3,4-dihydronaphthalen-1-one.

Molecular Properties

Compound Name2-(1H-imidazol-2-yl)-5-[(6-nitro-1H-benzimidazol-2-yl)sulfanylmethyl]-2-[(1S)-1-phenylethoxy]-3,4-dihydronaphthalen-1-one
PubChem CID139971985
Molecular FormulaC29H25N5O4S
Molecular Weight539.62 g/mol
Exact Mass539.16
IUPAC Name2-(1H-imidazol-2-yl)-5-[(6-nitro-1H-benzimidazol-2-yl)sulfanylmethyl]-2-[(1S)-1-phenylethoxy]-3,4-dihydronaphthalen-1-one
SMILESC[C@H](OC1(c2ncc[nH]2)CCc2c(CSc3nc4ccc([N+](=O)[O-])cc4[nH]3)cccc2C1=O)c1ccccc1
InChIInChI=1S/C29H25N5O4S/c1-18(19-6-3-2-4-7-19)38-29(27-30-14-15-31-27)13-12-22-20(8-5-9-23(22)26(29)35)17-39-28-32-24-11-10-21(34(36)37)16-25(24)33-28/h2-11,14-16,18H,12-13,17H2,1H3,(H,30,31)(H,32,33)/t18-,29?/m0/s1
InChIKeyJYDQBKGYZYRXSD-STFFIMJZSA-N
XLogP6.29
TPSA126.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.62
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(naphthalen-1-ylmethylsulfanyl)-6-nitro-1H-benzimidazole
CID 126394786
2-[(2-chloro-5-nitrophenyl)methylsulfanyl]-1H-benzimidazole
CID 5093656
6-methoxy-2-[(3-nitrophenyl)methylsulfanyl]-1H-benzimidazole
CID 2650606
1-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]-3-pyridin-2-ylpropan-2-one
CID 159276775
(2R)-N-(3-acetylphenyl)-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]-2-phenylacetamide
CID 51982670
methyl 2-[[2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoate
CID 2946638
2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-1-(3-nitrophenyl)ethanone
CID 4527616
2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]-N-[4-[(E)-2-phenylethenyl]phenyl]acetamide
CID 17386472
6-methyl-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1H-benzimidazole
CID 2522706
3-chloro-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanylmethyl]imidazo[1,2-a]pyridine
CID 21239007
(2R)-2-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-2-phenylacetonitrile
CID 98000084
2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]-3-phenylpropanoic acid
CID 57371568

Frequently Asked Questions

What is the IUPAC name of 2-(1H-imidazol-2-yl)-5-[(6-nitro-1H-benzimidazol-2-yl)sulfanylmethyl]-2-[(1S)-1-phenylethoxy]-3,4-dihydronaphthalen-1-one?
The IUPAC name of 2-(1H-imidazol-2-yl)-5-[(6-nitro-1H-benzimidazol-2-yl)sulfanylmethyl]-2-[(1S)-1-phenylethoxy]-3,4-dihydronaphthalen-1-one (CID 139971985) is 2-(1H-imidazol-2-yl)-5-[(6-nitro-1H-benzimidazol-2-yl)sulfanylmethyl]-2-[(1S)-1-phenylethoxy]-3,4-dihydronaphthalen-1-one.
What is the SMILES notation for 2-(1H-imidazol-2-yl)-5-[(6-nitro-1H-benzimidazol-2-yl)sulfanylmethyl]-2-[(1S)-1-phenylethoxy]-3,4-dihydronaphthalen-1-one?
The canonical SMILES for 2-(1H-imidazol-2-yl)-5-[(6-nitro-1H-benzimidazol-2-yl)sulfanylmethyl]-2-[(1S)-1-phenylethoxy]-3,4-dihydronaphthalen-1-one is C[C@H](OC1(c2ncc[nH]2)CCc2c(CSc3nc4ccc([N+](=O)[O-])cc4[nH]3)cccc2C1=O)c1ccccc1.
What is the InChIKey of 2-(1H-imidazol-2-yl)-5-[(6-nitro-1H-benzimidazol-2-yl)sulfanylmethyl]-2-[(1S)-1-phenylethoxy]-3,4-dihydronaphthalen-1-one?
The InChIKey is JYDQBKGYZYRXSD-STFFIMJZSA-N. The full InChI is InChI=1S/C29H25N5O4S/c1-18(19-6-3-2-4-7-19)38-29(27-30-14-15-31-27)13-12-22-20(8-5-9-23(22)26(29)35)17-39-28-32-24-11-10-21(34(36)37)16-25(24)33-28/h2-11,14-16,18H,12-13,17H2,1H3,(H,30,31)(H,32,33)/t18-,29?/m0/s1.
What are the key properties of 2-(1H-imidazol-2-yl)-5-[(6-nitro-1H-benzimidazol-2-yl)sulfanylmethyl]-2-[(1S)-1-phenylethoxy]-3,4-dihydronaphthalen-1-one?
2-(1H-imidazol-2-yl)-5-[(6-nitro-1H-benzimidazol-2-yl)sulfanylmethyl]-2-[(1S)-1-phenylethoxy]-3,4-dihydronaphthalen-1-one has a molecular weight of 539.62 g/mol, XLogP of 6.29, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-imidazol-2-yl)-5-[(6-nitro-1H-benzimidazol-2-yl)sulfanylmethyl]-2-[(1S)-1-phenylethoxy]-3,4-dihydronaphthalen-1-one is sourced from PubChem (CID 139971985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).