6,7-dimethyl-4-[[1-(2-methylpropyl)benzimidazol-2-yl]sulfanylmethyl]chromen-2-one

C23H24N2O2S — CID 7224556

IUPAC6,7-dimethyl-4-[[1-(2-methylpropyl)benzimidazol-2-yl]sulfanylmethyl]chromen-2-one
SMILESCc1cc2oc(=O)cc(CSc3nc4ccccc4n3CC(C)C)c2cc1C
InChIInChI=1S/C23H24N2O2S/c1-14(2)12-25-20-8-6-5-7-19(20)24-23(25)28-13-17-11-22(26)27-21-10-16(4)15(3)9-18(17)21/h5-11,14H,12-13H2,1-4H3
InChIKeyAUJLIHHXKLMMMM-UHFFFAOYSA-N
MW392.52 g/mol
LogP5.71
Rot. Bonds5

About 6,7-dimethyl-4-[[1-(2-methylpropyl)benzimidazol-2-yl]sulfanylmethyl]chromen-2-one

6,7-dimethyl-4-[[1-(2-methylpropyl)benzimidazol-2-yl]sulfanylmethyl]chromen-2-one (PubChem CID 7224556) has the molecular formula C23H24N2O2S and a molecular weight of 392.52 g/mol. Its IUPAC name is 6,7-dimethyl-4-[[1-(2-methylpropyl)benzimidazol-2-yl]sulfanylmethyl]chromen-2-one.

Molecular Properties

Compound Name6,7-dimethyl-4-[[1-(2-methylpropyl)benzimidazol-2-yl]sulfanylmethyl]chromen-2-one
PubChem CID7224556
Molecular FormulaC23H24N2O2S
Molecular Weight392.52 g/mol
Exact Mass392.16
IUPAC Name6,7-dimethyl-4-[[1-(2-methylpropyl)benzimidazol-2-yl]sulfanylmethyl]chromen-2-one
SMILESCc1cc2oc(=O)cc(CSc3nc4ccccc4n3CC(C)C)c2cc1C
InChIInChI=1S/C23H24N2O2S/c1-14(2)12-25-20-8-6-5-7-19(20)24-23(25)28-13-17-11-22(26)27-21-10-16(4)15(3)9-18(17)21/h5-11,14H,12-13H2,1-4H3
InChIKeyAUJLIHHXKLMMMM-UHFFFAOYSA-N
XLogP5.71
TPSA48.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.52
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanylmethyl]-6,7-dimethylchromen-2-one
CID 40518431
7-bromo-4-[[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanylmethyl]chromen-2-one
CID 29486584
4-[[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanylmethyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
CID 7524796
2-[(6-chloro-7-methyl-2-oxochromen-4-yl)methylsulfanyl]-3-methylquinazolin-4-one
CID 35861110
1-ethyl-2-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methylsulfanyl]benzimidazole-5-sulfonamide
CID 30206453
2-[(6-chloro-7-methyl-2-oxochromen-4-yl)methylsulfanyl]-3-(3-hydroxypropyl)quinazolin-4-one
CID 31197062
4-[(2-fluorophenyl)sulfanylmethyl]-6,7-dimethylchromen-2-one
CID 4819967
6,7-dimethyl-4-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one
CID 7815216
7-chloro-3-(3-methylbutyl)-2-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methylsulfanyl]quinazolin-4-one
CID 3988678
3-benzyl-2-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]quinazolin-4-one
CID 5033837
1-[(6-chloro-7-methyl-2-oxochromen-4-yl)methylsulfanyl]-4-(3-methylbutyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 16517448
4-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-6,7-dimethylchromen-2-one
CID 4815255

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethyl-4-[[1-(2-methylpropyl)benzimidazol-2-yl]sulfanylmethyl]chromen-2-one?
The IUPAC name of 6,7-dimethyl-4-[[1-(2-methylpropyl)benzimidazol-2-yl]sulfanylmethyl]chromen-2-one (CID 7224556) is 6,7-dimethyl-4-[[1-(2-methylpropyl)benzimidazol-2-yl]sulfanylmethyl]chromen-2-one.
What is the SMILES notation for 6,7-dimethyl-4-[[1-(2-methylpropyl)benzimidazol-2-yl]sulfanylmethyl]chromen-2-one?
The canonical SMILES for 6,7-dimethyl-4-[[1-(2-methylpropyl)benzimidazol-2-yl]sulfanylmethyl]chromen-2-one is Cc1cc2oc(=O)cc(CSc3nc4ccccc4n3CC(C)C)c2cc1C.
What is the InChIKey of 6,7-dimethyl-4-[[1-(2-methylpropyl)benzimidazol-2-yl]sulfanylmethyl]chromen-2-one?
The InChIKey is AUJLIHHXKLMMMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O2S/c1-14(2)12-25-20-8-6-5-7-19(20)24-23(25)28-13-17-11-22(26)27-21-10-16(4)15(3)9-18(17)21/h5-11,14H,12-13H2,1-4H3.
What are the key properties of 6,7-dimethyl-4-[[1-(2-methylpropyl)benzimidazol-2-yl]sulfanylmethyl]chromen-2-one?
6,7-dimethyl-4-[[1-(2-methylpropyl)benzimidazol-2-yl]sulfanylmethyl]chromen-2-one has a molecular weight of 392.52 g/mol, XLogP of 5.71, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethyl-4-[[1-(2-methylpropyl)benzimidazol-2-yl]sulfanylmethyl]chromen-2-one is sourced from PubChem (CID 7224556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).