2-phenylpropan-2-yl 5-acetyl-4-(7-bromo-1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate

C27H26BrNO3S — CID 138593909

IUPAC2-phenylpropan-2-yl 5-acetyl-4-(7-bromo-1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
SMILESCC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)(C)c2ccccc2)C1c1csc2c(Br)cccc12
InChIInChI=1S/C27H26BrNO3S/c1-15-22(17(3)30)24(20-14-33-25-19(20)12-9-13-21(25)28)23(16(2)29-15)26(31)32-27(4,5)18-10-7-6-8-11-18/h6-14,24,29H,1-5H3
InChIKeyOYSQYWNJXFJDBJ-UHFFFAOYSA-N
MW524.48 g/mol
LogP6.97
Rot. Bonds5

About 2-phenylpropan-2-yl 5-acetyl-4-(7-bromo-1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate

2-phenylpropan-2-yl 5-acetyl-4-(7-bromo-1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate (PubChem CID 138593909) has the molecular formula C27H26BrNO3S and a molecular weight of 524.48 g/mol. Its IUPAC name is 2-phenylpropan-2-yl 5-acetyl-4-(7-bromo-1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Name2-phenylpropan-2-yl 5-acetyl-4-(7-bromo-1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
PubChem CID138593909
Molecular FormulaC27H26BrNO3S
Molecular Weight524.48 g/mol
Exact Mass523.08
IUPAC Name2-phenylpropan-2-yl 5-acetyl-4-(7-bromo-1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
SMILESCC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)(C)c2ccccc2)C1c1csc2c(Br)cccc12
InChIInChI=1S/C27H26BrNO3S/c1-15-22(17(3)30)24(20-14-33-25-19(20)12-9-13-21(25)28)23(16(2)29-15)26(31)32-27(4,5)18-10-7-6-8-11-18/h6-14,24,29H,1-5H3
InChIKeyOYSQYWNJXFJDBJ-UHFFFAOYSA-N
XLogP6.97
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.48
LogP ≤ 56.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-phenylpropan-2-yl 5-acetyl-4-(7-bromo-1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of 2-phenylpropan-2-yl 5-acetyl-4-(7-bromo-1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate (CID 138593909) is 2-phenylpropan-2-yl 5-acetyl-4-(7-bromo-1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for 2-phenylpropan-2-yl 5-acetyl-4-(7-bromo-1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for 2-phenylpropan-2-yl 5-acetyl-4-(7-bromo-1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate is CC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)(C)c2ccccc2)C1c1csc2c(Br)cccc12.
What is the InChIKey of 2-phenylpropan-2-yl 5-acetyl-4-(7-bromo-1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate?
The InChIKey is OYSQYWNJXFJDBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26BrNO3S/c1-15-22(17(3)30)24(20-14-33-25-19(20)12-9-13-21(25)28)23(16(2)29-15)26(31)32-27(4,5)18-10-7-6-8-11-18/h6-14,24,29H,1-5H3.
What are the key properties of 2-phenylpropan-2-yl 5-acetyl-4-(7-bromo-1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate?
2-phenylpropan-2-yl 5-acetyl-4-(7-bromo-1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate has a molecular weight of 524.48 g/mol, XLogP of 6.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylpropan-2-yl 5-acetyl-4-(7-bromo-1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 138593909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).