4-[3-bromo-5-(2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl)thiophen-2-yl]-2,2,6,6-tetramethyl-1,3-dihydropyridine

C22H33BrN2S — CID 1067742

IUPAC4-[3-bromo-5-(2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl)thiophen-2-yl]-2,2,6,6-tetramethyl-1,3-dihydropyridine
SMILESCC1(C)C=C(c2cc(Br)c(C3=CC(C)(C)NC(C)(C)C3)s2)CC(C)(C)N1
InChIInChI=1S/C22H33BrN2S/c1-19(2)10-14(11-20(3,4)24-19)17-9-16(23)18(26-17)15-12-21(5,6)25-22(7,8)13-15/h9-10,12,24-25H,11,13H2,1-8H3
InChIKeyPOOCWJBLXSCRRR-UHFFFAOYSA-N
MW437.49 g/mol
LogP6.38
Rot. Bonds2

About 4-[3-bromo-5-(2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl)thiophen-2-yl]-2,2,6,6-tetramethyl-1,3-dihydropyridine

4-[3-bromo-5-(2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl)thiophen-2-yl]-2,2,6,6-tetramethyl-1,3-dihydropyridine (PubChem CID 1067742) has the molecular formula C22H33BrN2S and a molecular weight of 437.49 g/mol. Its IUPAC name is 4-[3-bromo-5-(2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl)thiophen-2-yl]-2,2,6,6-tetramethyl-1,3-dihydropyridine.

Molecular Properties

Compound Name4-[3-bromo-5-(2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl)thiophen-2-yl]-2,2,6,6-tetramethyl-1,3-dihydropyridine
PubChem CID1067742
Molecular FormulaC22H33BrN2S
Molecular Weight437.49 g/mol
Exact Mass436.15
IUPAC Name4-[3-bromo-5-(2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl)thiophen-2-yl]-2,2,6,6-tetramethyl-1,3-dihydropyridine
SMILESCC1(C)C=C(c2cc(Br)c(C3=CC(C)(C)NC(C)(C)C3)s2)CC(C)(C)N1
InChIInChI=1S/C22H33BrN2S/c1-19(2)10-14(11-20(3,4)24-19)17-9-16(23)18(26-17)15-12-21(5,6)25-22(7,8)13-15/h9-10,12,24-25H,11,13H2,1-8H3
InChIKeyPOOCWJBLXSCRRR-UHFFFAOYSA-N
XLogP6.38
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.49
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[3-bromo-5-(2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl)thiophen-2-yl]-2,2,6,6-tetramethyl-1,3-dihydropyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-bromo-5-(2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl)thiophen-2-yl]-2,2,6,6-tetramethyl-1,3-dihydropyridine?
The IUPAC name of 4-[3-bromo-5-(2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl)thiophen-2-yl]-2,2,6,6-tetramethyl-1,3-dihydropyridine (CID 1067742) is 4-[3-bromo-5-(2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl)thiophen-2-yl]-2,2,6,6-tetramethyl-1,3-dihydropyridine.
What is the SMILES notation for 4-[3-bromo-5-(2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl)thiophen-2-yl]-2,2,6,6-tetramethyl-1,3-dihydropyridine?
The canonical SMILES for 4-[3-bromo-5-(2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl)thiophen-2-yl]-2,2,6,6-tetramethyl-1,3-dihydropyridine is CC1(C)C=C(c2cc(Br)c(C3=CC(C)(C)NC(C)(C)C3)s2)CC(C)(C)N1.
What is the InChIKey of 4-[3-bromo-5-(2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl)thiophen-2-yl]-2,2,6,6-tetramethyl-1,3-dihydropyridine?
The InChIKey is POOCWJBLXSCRRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33BrN2S/c1-19(2)10-14(11-20(3,4)24-19)17-9-16(23)18(26-17)15-12-21(5,6)25-22(7,8)13-15/h9-10,12,24-25H,11,13H2,1-8H3.
What are the key properties of 4-[3-bromo-5-(2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl)thiophen-2-yl]-2,2,6,6-tetramethyl-1,3-dihydropyridine?
4-[3-bromo-5-(2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl)thiophen-2-yl]-2,2,6,6-tetramethyl-1,3-dihydropyridine has a molecular weight of 437.49 g/mol, XLogP of 6.38, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-bromo-5-(2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl)thiophen-2-yl]-2,2,6,6-tetramethyl-1,3-dihydropyridine is sourced from PubChem (CID 1067742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).