ethyl 5-acetyl-2-(chloromethyl)-6-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate

C16H18ClNO3S — CID 142625518

IUPACethyl 5-acetyl-2-(chloromethyl)-6-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate
SMILESCCOC(=O)C1=C(CCl)NC(C)=C(C(C)=O)C1c1cccs1
InChIInChI=1S/C16H18ClNO3S/c1-4-21-16(20)14-11(8-17)18-9(2)13(10(3)19)15(14)12-6-5-7-22-12/h5-7,15,18H,4,8H2,1-3H3
InChIKeyBGCCJYMUZSMTRO-UHFFFAOYSA-N
MW339.84 g/mol
LogP3.35
Rot. Bonds5

About ethyl 5-acetyl-2-(chloromethyl)-6-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate

ethyl 5-acetyl-2-(chloromethyl)-6-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate (PubChem CID 142625518) has the molecular formula C16H18ClNO3S and a molecular weight of 339.84 g/mol. Its IUPAC name is ethyl 5-acetyl-2-(chloromethyl)-6-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-acetyl-2-(chloromethyl)-6-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate
PubChem CID142625518
Molecular FormulaC16H18ClNO3S
Molecular Weight339.84 g/mol
Exact Mass339.07
IUPAC Nameethyl 5-acetyl-2-(chloromethyl)-6-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate
SMILESCCOC(=O)C1=C(CCl)NC(C)=C(C(C)=O)C1c1cccs1
InChIInChI=1S/C16H18ClNO3S/c1-4-21-16(20)14-11(8-17)18-9(2)13(10(3)19)15(14)12-6-5-7-22-12/h5-7,15,18H,4,8H2,1-3H3
InChIKeyBGCCJYMUZSMTRO-UHFFFAOYSA-N
XLogP3.35
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.84
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-methyl-5-oxo-4-thiophen-2-yl-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
CID 2880680
ethyl 3-acetyl-6-methyl-2-sulfanylidene-4-thiophen-2-yl-1,4-dihydropyrimidine-5-carboxylate
CID 2807463
ethyl (5R)-7-methyl-2,4-dioxo-5-thiophen-2-yl-5,8-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 1230172
ethyl 5-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-6-ethyl-2-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate
CID 13326649
ethyl 2-methyl-6-(4-methylphenyl)-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate
CID 90656524
ethyl (4R,7S)-2-methyl-5-oxo-4,7-dithiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1158423
5-methoxycarbonyl-2,6-dimethyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylic acid
CID 14822545
ethyl 6-(adamantane-1-carbonylsulfanylmethyl)-5-cyano-2-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate
CID 171987346
ethyl 7-(4-chlorophenyl)-2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2977987
diethyl 1-methyl-4-thiophen-2-yl-4H-pyridine-3,5-dicarboxylate
CID 758713
ethyl 2-[(2-chlorophenyl)methylsulfanyl]-7-methyl-4-oxo-5-thiophen-2-yl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 135755828
ethyl (4S)-5-cyano-6-(4-ethoxy-2,4-dioxobutyl)sulfanyl-2-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate
CID 29020538

Frequently Asked Questions

What is the IUPAC name of ethyl 5-acetyl-2-(chloromethyl)-6-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of ethyl 5-acetyl-2-(chloromethyl)-6-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate (CID 142625518) is ethyl 5-acetyl-2-(chloromethyl)-6-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-acetyl-2-(chloromethyl)-6-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for ethyl 5-acetyl-2-(chloromethyl)-6-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate is CCOC(=O)C1=C(CCl)NC(C)=C(C(C)=O)C1c1cccs1.
What is the InChIKey of ethyl 5-acetyl-2-(chloromethyl)-6-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate?
The InChIKey is BGCCJYMUZSMTRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO3S/c1-4-21-16(20)14-11(8-17)18-9(2)13(10(3)19)15(14)12-6-5-7-22-12/h5-7,15,18H,4,8H2,1-3H3.
What are the key properties of ethyl 5-acetyl-2-(chloromethyl)-6-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate?
ethyl 5-acetyl-2-(chloromethyl)-6-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate has a molecular weight of 339.84 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-acetyl-2-(chloromethyl)-6-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 142625518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).