2-[4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]phenyl]-1-methylbenzimidazole

C27H24N2S — CID 24881242

IUPAC2-[4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]phenyl]-1-methylbenzimidazole
SMILESCn1c(-c2ccc(C#Cc3ccc4c(c3)C(C)(C)CCS4)cc2)nc2ccccc21
InChIInChI=1S/C27H24N2S/c1-27(2)16-17-30-25-15-12-20(18-22(25)27)9-8-19-10-13-21(14-11-19)26-28-23-6-4-5-7-24(23)29(26)3/h4-7,10-15,18H,16-17H2,1-3H3
InChIKeyCUTKQWJOCHTMET-UHFFFAOYSA-N
MW408.57 g/mol
LogP6.41
Rot. Bonds1

About 2-[4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]phenyl]-1-methylbenzimidazole

2-[4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]phenyl]-1-methylbenzimidazole (PubChem CID 24881242) has the molecular formula C27H24N2S and a molecular weight of 408.57 g/mol. Its IUPAC name is 2-[4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]phenyl]-1-methylbenzimidazole.

Molecular Properties

Compound Name2-[4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]phenyl]-1-methylbenzimidazole
PubChem CID24881242
Molecular FormulaC27H24N2S
Molecular Weight408.57 g/mol
Exact Mass408.17
IUPAC Name2-[4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]phenyl]-1-methylbenzimidazole
SMILESCn1c(-c2ccc(C#Cc3ccc4c(c3)C(C)(C)CCS4)cc2)nc2ccccc21
InChIInChI=1S/C27H24N2S/c1-27(2)16-17-30-25-15-12-20(18-22(25)27)9-8-19-10-13-21(14-11-19)26-28-23-6-4-5-7-24(23)29(26)3/h4-7,10-15,18H,16-17H2,1-3H3
InChIKeyCUTKQWJOCHTMET-UHFFFAOYSA-N
XLogP6.41
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.57
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]phenyl]-1-methylbenzimidazole?
The IUPAC name of 2-[4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]phenyl]-1-methylbenzimidazole (CID 24881242) is 2-[4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]phenyl]-1-methylbenzimidazole.
What is the SMILES notation for 2-[4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]phenyl]-1-methylbenzimidazole?
The canonical SMILES for 2-[4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]phenyl]-1-methylbenzimidazole is Cn1c(-c2ccc(C#Cc3ccc4c(c3)C(C)(C)CCS4)cc2)nc2ccccc21.
What is the InChIKey of 2-[4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]phenyl]-1-methylbenzimidazole?
The InChIKey is CUTKQWJOCHTMET-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2S/c1-27(2)16-17-30-25-15-12-20(18-22(25)27)9-8-19-10-13-21(14-11-19)26-28-23-6-4-5-7-24(23)29(26)3/h4-7,10-15,18H,16-17H2,1-3H3.
What are the key properties of 2-[4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]phenyl]-1-methylbenzimidazole?
2-[4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]phenyl]-1-methylbenzimidazole has a molecular weight of 408.57 g/mol, XLogP of 6.41, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]phenyl]-1-methylbenzimidazole is sourced from PubChem (CID 24881242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).