2-[4-[3-(3,4-dihydro-2H-thiochromen-6-yl)phenyl]-2-propan-2-yl-1H-imidazol-5-yl]-6-methylpyridine

C27H27N3S — CID 69350797

IUPAC2-[4-[3-(3,4-dihydro-2H-thiochromen-6-yl)phenyl]-2-propan-2-yl-1H-imidazol-5-yl]-6-methylpyridine
SMILESCc1cccc(-c2[nH]c(C(C)C)nc2-c2cccc(-c3ccc4c(c3)CCCS4)c2)n1
InChIInChI=1S/C27H27N3S/c1-17(2)27-29-25(26(30-27)23-11-4-7-18(3)28-23)22-9-5-8-19(16-22)20-12-13-24-21(15-20)10-6-14-31-24/h4-5,7-9,11-13,15-17H,6,10,14H2,1-3H3,(H,29,30)
InChIKeyYXZVDKMLZZMOSJ-UHFFFAOYSA-N
MW425.60 g/mol
LogP7.28
Rot. Bonds4

About 2-[4-[3-(3,4-dihydro-2H-thiochromen-6-yl)phenyl]-2-propan-2-yl-1H-imidazol-5-yl]-6-methylpyridine

2-[4-[3-(3,4-dihydro-2H-thiochromen-6-yl)phenyl]-2-propan-2-yl-1H-imidazol-5-yl]-6-methylpyridine (PubChem CID 69350797) has the molecular formula C27H27N3S and a molecular weight of 425.60 g/mol. Its IUPAC name is 2-[4-[3-(3,4-dihydro-2H-thiochromen-6-yl)phenyl]-2-propan-2-yl-1H-imidazol-5-yl]-6-methylpyridine.

Molecular Properties

Compound Name2-[4-[3-(3,4-dihydro-2H-thiochromen-6-yl)phenyl]-2-propan-2-yl-1H-imidazol-5-yl]-6-methylpyridine
PubChem CID69350797
Molecular FormulaC27H27N3S
Molecular Weight425.60 g/mol
Exact Mass425.19
IUPAC Name2-[4-[3-(3,4-dihydro-2H-thiochromen-6-yl)phenyl]-2-propan-2-yl-1H-imidazol-5-yl]-6-methylpyridine
SMILESCc1cccc(-c2[nH]c(C(C)C)nc2-c2cccc(-c3ccc4c(c3)CCCS4)c2)n1
InChIInChI=1S/C27H27N3S/c1-17(2)27-29-25(26(30-27)23-11-4-7-18(3)28-23)22-9-5-8-19(16-22)20-12-13-24-21(15-20)10-6-14-31-24/h4-5,7-9,11-13,15-17H,6,10,14H2,1-3H3,(H,29,30)
InChIKeyYXZVDKMLZZMOSJ-UHFFFAOYSA-N
XLogP7.28
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.60
LogP ≤ 57.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(3,4-dihydro-2H-thiochromen-6-yl)phenyl]-2-propan-2-yl-1H-imidazol-5-yl]-6-methylpyridine?
The IUPAC name of 2-[4-[3-(3,4-dihydro-2H-thiochromen-6-yl)phenyl]-2-propan-2-yl-1H-imidazol-5-yl]-6-methylpyridine (CID 69350797) is 2-[4-[3-(3,4-dihydro-2H-thiochromen-6-yl)phenyl]-2-propan-2-yl-1H-imidazol-5-yl]-6-methylpyridine.
What is the SMILES notation for 2-[4-[3-(3,4-dihydro-2H-thiochromen-6-yl)phenyl]-2-propan-2-yl-1H-imidazol-5-yl]-6-methylpyridine?
The canonical SMILES for 2-[4-[3-(3,4-dihydro-2H-thiochromen-6-yl)phenyl]-2-propan-2-yl-1H-imidazol-5-yl]-6-methylpyridine is Cc1cccc(-c2[nH]c(C(C)C)nc2-c2cccc(-c3ccc4c(c3)CCCS4)c2)n1.
What is the InChIKey of 2-[4-[3-(3,4-dihydro-2H-thiochromen-6-yl)phenyl]-2-propan-2-yl-1H-imidazol-5-yl]-6-methylpyridine?
The InChIKey is YXZVDKMLZZMOSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3S/c1-17(2)27-29-25(26(30-27)23-11-4-7-18(3)28-23)22-9-5-8-19(16-22)20-12-13-24-21(15-20)10-6-14-31-24/h4-5,7-9,11-13,15-17H,6,10,14H2,1-3H3,(H,29,30).
What are the key properties of 2-[4-[3-(3,4-dihydro-2H-thiochromen-6-yl)phenyl]-2-propan-2-yl-1H-imidazol-5-yl]-6-methylpyridine?
2-[4-[3-(3,4-dihydro-2H-thiochromen-6-yl)phenyl]-2-propan-2-yl-1H-imidazol-5-yl]-6-methylpyridine has a molecular weight of 425.60 g/mol, XLogP of 7.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(3,4-dihydro-2H-thiochromen-6-yl)phenyl]-2-propan-2-yl-1H-imidazol-5-yl]-6-methylpyridine is sourced from PubChem (CID 69350797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).