4-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanylmethyl]-7,8-dimethylchromen-2-one

C23H22N2O2S — CID 7250865

IUPAC4-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanylmethyl]-7,8-dimethylchromen-2-one
SMILESCc1ccc2c(CSc3nc(Cc4ccccc4)c(C)[nH]3)cc(=O)oc2c1C
InChIInChI=1S/C23H22N2O2S/c1-14-9-10-19-18(12-21(26)27-22(19)15(14)2)13-28-23-24-16(3)20(25-23)11-17-7-5-4-6-8-17/h4-10,12H,11,13H2,1-3H3,(H,24,25)
InChIKeyPOHJUFDRCRRXMC-UHFFFAOYSA-N
MW390.51 g/mol
LogP5.32
Rot. Bonds5

About 4-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanylmethyl]-7,8-dimethylchromen-2-one

4-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanylmethyl]-7,8-dimethylchromen-2-one (PubChem CID 7250865) has the molecular formula C23H22N2O2S and a molecular weight of 390.51 g/mol. Its IUPAC name is 4-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanylmethyl]-7,8-dimethylchromen-2-one.

Molecular Properties

Compound Name4-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanylmethyl]-7,8-dimethylchromen-2-one
PubChem CID7250865
Molecular FormulaC23H22N2O2S
Molecular Weight390.51 g/mol
Exact Mass390.14
IUPAC Name4-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanylmethyl]-7,8-dimethylchromen-2-one
SMILESCc1ccc2c(CSc3nc(Cc4ccccc4)c(C)[nH]3)cc(=O)oc2c1C
InChIInChI=1S/C23H22N2O2S/c1-14-9-10-19-18(12-21(26)27-22(19)15(14)2)13-28-23-24-16(3)20(25-23)11-17-7-5-4-6-8-17/h4-10,12H,11,13H2,1-3H3,(H,24,25)
InChIKeyPOHJUFDRCRRXMC-UHFFFAOYSA-N
XLogP5.32
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.51
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanylmethyl]-7,8-dimethylchromen-2-one?
The IUPAC name of 4-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanylmethyl]-7,8-dimethylchromen-2-one (CID 7250865) is 4-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanylmethyl]-7,8-dimethylchromen-2-one.
What is the SMILES notation for 4-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanylmethyl]-7,8-dimethylchromen-2-one?
The canonical SMILES for 4-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanylmethyl]-7,8-dimethylchromen-2-one is Cc1ccc2c(CSc3nc(Cc4ccccc4)c(C)[nH]3)cc(=O)oc2c1C.
What is the InChIKey of 4-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanylmethyl]-7,8-dimethylchromen-2-one?
The InChIKey is POHJUFDRCRRXMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O2S/c1-14-9-10-19-18(12-21(26)27-22(19)15(14)2)13-28-23-24-16(3)20(25-23)11-17-7-5-4-6-8-17/h4-10,12H,11,13H2,1-3H3,(H,24,25).
What are the key properties of 4-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanylmethyl]-7,8-dimethylchromen-2-one?
4-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanylmethyl]-7,8-dimethylchromen-2-one has a molecular weight of 390.51 g/mol, XLogP of 5.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanylmethyl]-7,8-dimethylchromen-2-one is sourced from PubChem (CID 7250865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).