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

C28H26N2S — CID 24882245

IUPAC2-[4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]phenyl]-1-ethylbenzimidazole
SMILESCCn1c(-c2ccc(C#Cc3ccc4c(c3)C(C)(C)CCS4)cc2)nc2ccccc21
InChIInChI=1S/C28H26N2S/c1-4-30-25-8-6-5-7-24(25)29-27(30)22-14-11-20(12-15-22)9-10-21-13-16-26-23(19-21)28(2,3)17-18-31-26/h5-8,11-16,19H,4,17-18H2,1-3H3
InChIKeyPFKIPGUUUFXWRL-UHFFFAOYSA-N
MW422.60 g/mol
LogP6.90
Rot. Bonds2

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

2-[4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]phenyl]-1-ethylbenzimidazole (PubChem CID 24882245) has the molecular formula C28H26N2S and a molecular weight of 422.60 g/mol. Its IUPAC name is 2-[4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]phenyl]-1-ethylbenzimidazole.

Molecular Properties

Compound Name2-[4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]phenyl]-1-ethylbenzimidazole
PubChem CID24882245
Molecular FormulaC28H26N2S
Molecular Weight422.60 g/mol
Exact Mass422.18
IUPAC Name2-[4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]phenyl]-1-ethylbenzimidazole
SMILESCCn1c(-c2ccc(C#Cc3ccc4c(c3)C(C)(C)CCS4)cc2)nc2ccccc21
InChIInChI=1S/C28H26N2S/c1-4-30-25-8-6-5-7-24(25)29-27(30)22-14-11-20(12-15-22)9-10-21-13-16-26-23(19-21)28(2,3)17-18-31-26/h5-8,11-16,19H,4,17-18H2,1-3H3
InChIKeyPFKIPGUUUFXWRL-UHFFFAOYSA-N
XLogP6.90
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.60
LogP ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]phenyl]-1-ethylbenzimidazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]phenyl]-1-ethylbenzimidazole?
The IUPAC name of 2-[4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]phenyl]-1-ethylbenzimidazole (CID 24882245) is 2-[4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]phenyl]-1-ethylbenzimidazole.
What is the SMILES notation for 2-[4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]phenyl]-1-ethylbenzimidazole?
The canonical SMILES for 2-[4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]phenyl]-1-ethylbenzimidazole is CCn1c(-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-ethylbenzimidazole?
The InChIKey is PFKIPGUUUFXWRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2S/c1-4-30-25-8-6-5-7-24(25)29-27(30)22-14-11-20(12-15-22)9-10-21-13-16-26-23(19-21)28(2,3)17-18-31-26/h5-8,11-16,19H,4,17-18H2,1-3H3.
What are the key properties of 2-[4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]phenyl]-1-ethylbenzimidazole?
2-[4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]phenyl]-1-ethylbenzimidazole has a molecular weight of 422.60 g/mol, XLogP of 6.90, 2 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-ethylbenzimidazole is sourced from PubChem (CID 24882245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).