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

C19H18BrNO3S — CID 138594079

IUPACmethyl 5-acetyl-4-(5-bromo-1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(C)=O)C1c1csc2ccc(Br)cc12
InChIInChI=1S/C19H18BrNO3S/c1-9-16(11(3)22)18(17(10(2)21-9)19(23)24-4)14-8-25-15-6-5-12(20)7-13(14)15/h5-8,18,21H,1-4H3
InChIKeyMIZBXFUHUQOPCW-UHFFFAOYSA-N
MW420.33 g/mol
LogP4.66
Rot. Bonds3

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

methyl 5-acetyl-4-(5-bromo-1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate (PubChem CID 138594079) has the molecular formula C19H18BrNO3S and a molecular weight of 420.33 g/mol. Its IUPAC name is methyl 5-acetyl-4-(5-bromo-1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-acetyl-4-(5-bromo-1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
PubChem CID138594079
Molecular FormulaC19H18BrNO3S
Molecular Weight420.33 g/mol
Exact Mass419.02
IUPAC Namemethyl 5-acetyl-4-(5-bromo-1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(C)=O)C1c1csc2ccc(Br)cc12
InChIInChI=1S/C19H18BrNO3S/c1-9-16(11(3)22)18(17(10(2)21-9)19(23)24-4)14-8-25-15-6-5-12(20)7-13(14)15/h5-8,18,21H,1-4H3
InChIKeyMIZBXFUHUQOPCW-UHFFFAOYSA-N
XLogP4.66
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.33
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 5-acetyl-4-(5-bromo-1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate with MolForge

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Related Compounds

3-(3,5-diacetyl-2,6-dimethyl-1,4-dihydropyridin-4-yl)-1-benzothiophene-5-carbonitrile
CID 138594035
dimethyl 4-[2-(2-amino-2-oxoethoxy)-5-bromophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 1302542
2-phenylpropan-2-yl 5-acetyl-4-(7-bromo-1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
CID 138593909
2-[[5-acetyl-4-(1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carbonyl]oxymethyl]benzoic acid
CID 154697834
2-[2-[3,5-bis(methoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridin-4-yl]-4-bromophenoxy]acetic acid
CID 18948972
dimethyl 4-[2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 21296731
methyl 5-acetyl-2,6-dimethyl-4-(2-methyl-1-benzothiophen-3-yl)-1,4-dihydropyridine-3-carboxylate
CID 138593758
5-O-ethyl 3-O-methyl (4R)-4-[5-bromo-2-(difluoromethoxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 32629663
ethyl (4S)-5-acetyl-4-(4-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
CID 50940643
methyl 5-acetyl-2-cyclopropyl-6-methyl-4-(7-phenyl-1-benzothiophen-3-yl)-1,4-dihydropyridine-3-carboxylate
CID 138593801
N-(5-bromo-1-benzothiophen-3-yl)acetamide
CID 615287
1-[5-acetyl-4-(1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridin-3-yl]ethanone;1-benzothiophene-3-carbaldehyde;ethanol;methane;bis(pentane-2,4-dione)
CID 161121575

Frequently Asked Questions

What is the IUPAC name of methyl 5-acetyl-4-(5-bromo-1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of methyl 5-acetyl-4-(5-bromo-1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate (CID 138594079) is methyl 5-acetyl-4-(5-bromo-1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for methyl 5-acetyl-4-(5-bromo-1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for methyl 5-acetyl-4-(5-bromo-1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate is COC(=O)C1=C(C)NC(C)=C(C(C)=O)C1c1csc2ccc(Br)cc12.
What is the InChIKey of methyl 5-acetyl-4-(5-bromo-1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate?
The InChIKey is MIZBXFUHUQOPCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrNO3S/c1-9-16(11(3)22)18(17(10(2)21-9)19(23)24-4)14-8-25-15-6-5-12(20)7-13(14)15/h5-8,18,21H,1-4H3.
What are the key properties of methyl 5-acetyl-4-(5-bromo-1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate?
methyl 5-acetyl-4-(5-bromo-1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate has a molecular weight of 420.33 g/mol, XLogP of 4.66, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-acetyl-4-(5-bromo-1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 138594079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).