4-[[1-(4-ethoxyphenyl)benzimidazol-2-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one

C27H24N2O3S — CID 3384363

IUPAC4-[[1-(4-ethoxyphenyl)benzimidazol-2-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one
SMILESCCOc1ccc(-n2c(SCc3cc(=O)oc4c(C)c(C)ccc34)nc3ccccc32)cc1
InChIInChI=1S/C27H24N2O3S/c1-4-31-21-12-10-20(11-13-21)29-24-8-6-5-7-23(24)28-27(29)33-16-19-15-25(30)32-26-18(3)17(2)9-14-22(19)26/h5-15H,4,16H2,1-3H3
InChIKeyUTNWNBJMPSWDSL-UHFFFAOYSA-N
MW456.57 g/mol
LogP6.44
Rot. Bonds6

About 4-[[1-(4-ethoxyphenyl)benzimidazol-2-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one

4-[[1-(4-ethoxyphenyl)benzimidazol-2-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one (PubChem CID 3384363) has the molecular formula C27H24N2O3S and a molecular weight of 456.57 g/mol. Its IUPAC name is 4-[[1-(4-ethoxyphenyl)benzimidazol-2-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one.

Molecular Properties

Compound Name4-[[1-(4-ethoxyphenyl)benzimidazol-2-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one
PubChem CID3384363
Molecular FormulaC27H24N2O3S
Molecular Weight456.57 g/mol
Exact Mass456.15
IUPAC Name4-[[1-(4-ethoxyphenyl)benzimidazol-2-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one
SMILESCCOc1ccc(-n2c(SCc3cc(=O)oc4c(C)c(C)ccc34)nc3ccccc32)cc1
InChIInChI=1S/C27H24N2O3S/c1-4-31-21-12-10-20(11-13-21)29-24-8-6-5-7-23(24)28-27(29)33-16-19-15-25(30)32-26-18(3)17(2)9-14-22(19)26/h5-15H,4,16H2,1-3H3
InChIKeyUTNWNBJMPSWDSL-UHFFFAOYSA-N
XLogP6.44
TPSA57.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.57
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

3-butan-2-yl-2-[(7,8-dimethyl-2-oxochromen-4-yl)methylsulfanyl]quinazolin-4-one
CID 4215353
3-(4-ethoxyphenyl)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]quinazolin-4-one
CID 9360898
1-[1-(4-ethoxyphenyl)benzimidazol-2-yl]sulfanyl-3,3-dimethylbutan-2-one
CID 7224412
1-(4-ethoxyphenyl)-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]benzimidazole
CID 5110095
3-(3-chloro-4-methylphenyl)-2-[(7-methoxy-2-oxochromen-4-yl)methylsulfanyl]quinazolin-4-one
CID 2451777
2-(4-chlorophenyl)-5-[[1-(4-ethoxyphenyl)benzimidazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole
CID 4527196
3-[1-(4-ethoxyphenyl)benzimidazol-2-yl]sulfanylpropanamide
CID 46689209
7,8-dimethyl-4-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanylmethyl)chromen-2-one
CID 2612746
7,8-dimethyl-4-(phenoxymethyl)chromen-2-one
CID 7818186
(7,8-dimethyl-2-oxochromen-4-yl)methyl-[2-(4-ethoxyphenoxy)ethyl]azanium
CID 9436669
3-(4-ethoxyphenyl)-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]quinazolin-4-one
CID 18147414
4-[[1-benzyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one
CID 3582307

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(4-ethoxyphenyl)benzimidazol-2-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one?
The IUPAC name of 4-[[1-(4-ethoxyphenyl)benzimidazol-2-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one (CID 3384363) is 4-[[1-(4-ethoxyphenyl)benzimidazol-2-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one.
What is the SMILES notation for 4-[[1-(4-ethoxyphenyl)benzimidazol-2-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one?
The canonical SMILES for 4-[[1-(4-ethoxyphenyl)benzimidazol-2-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one is CCOc1ccc(-n2c(SCc3cc(=O)oc4c(C)c(C)ccc34)nc3ccccc32)cc1.
What is the InChIKey of 4-[[1-(4-ethoxyphenyl)benzimidazol-2-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one?
The InChIKey is UTNWNBJMPSWDSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O3S/c1-4-31-21-12-10-20(11-13-21)29-24-8-6-5-7-23(24)28-27(29)33-16-19-15-25(30)32-26-18(3)17(2)9-14-22(19)26/h5-15H,4,16H2,1-3H3.
What are the key properties of 4-[[1-(4-ethoxyphenyl)benzimidazol-2-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one?
4-[[1-(4-ethoxyphenyl)benzimidazol-2-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one has a molecular weight of 456.57 g/mol, XLogP of 6.44, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(4-ethoxyphenyl)benzimidazol-2-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one is sourced from PubChem (CID 3384363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).