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

C29H28N2S — CID 24881243

IUPAC2-[4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]phenyl]-1-propylbenzimidazole
SMILESCCCn1c(-c2ccc(C#Cc3ccc4c(c3)C(C)(C)CCS4)cc2)nc2ccccc21
InChIInChI=1S/C29H28N2S/c1-4-18-31-26-8-6-5-7-25(26)30-28(31)23-14-11-21(12-15-23)9-10-22-13-16-27-24(20-22)29(2,3)17-19-32-27/h5-8,11-16,20H,4,17-19H2,1-3H3
InChIKeySXQHKLQRXGNALN-UHFFFAOYSA-N
MW436.62 g/mol
LogP7.29
Rot. Bonds3

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

2-[4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]phenyl]-1-propylbenzimidazole (PubChem CID 24881243) has the molecular formula C29H28N2S and a molecular weight of 436.62 g/mol. Its IUPAC name is 2-[4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]phenyl]-1-propylbenzimidazole.

Molecular Properties

Compound Name2-[4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]phenyl]-1-propylbenzimidazole
PubChem CID24881243
Molecular FormulaC29H28N2S
Molecular Weight436.62 g/mol
Exact Mass436.20
IUPAC Name2-[4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]phenyl]-1-propylbenzimidazole
SMILESCCCn1c(-c2ccc(C#Cc3ccc4c(c3)C(C)(C)CCS4)cc2)nc2ccccc21
InChIInChI=1S/C29H28N2S/c1-4-18-31-26-8-6-5-7-25(26)30-28(31)23-14-11-21(12-15-23)9-10-22-13-16-27-24(20-22)29(2,3)17-19-32-27/h5-8,11-16,20H,4,17-19H2,1-3H3
InChIKeySXQHKLQRXGNALN-UHFFFAOYSA-N
XLogP7.29
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.62
LogP ≤ 57.29
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-propylbenzimidazole?
The IUPAC name of 2-[4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]phenyl]-1-propylbenzimidazole (CID 24881243) is 2-[4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]phenyl]-1-propylbenzimidazole.
What is the SMILES notation for 2-[4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]phenyl]-1-propylbenzimidazole?
The canonical SMILES for 2-[4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]phenyl]-1-propylbenzimidazole is CCCn1c(-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-propylbenzimidazole?
The InChIKey is SXQHKLQRXGNALN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2S/c1-4-18-31-26-8-6-5-7-25(26)30-28(31)23-14-11-21(12-15-23)9-10-22-13-16-27-24(20-22)29(2,3)17-19-32-27/h5-8,11-16,20H,4,17-19H2,1-3H3.
What are the key properties of 2-[4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]phenyl]-1-propylbenzimidazole?
2-[4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]phenyl]-1-propylbenzimidazole has a molecular weight of 436.62 g/mol, XLogP of 7.29, 3 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-propylbenzimidazole is sourced from PubChem (CID 24881243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).