methyl 5-acetyl-2-[[(1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]amino]-4-methylthiophene-3-carboxylate

C17H19Cl2NO4S — CID 1286876

IUPACmethyl 5-acetyl-2-[[(1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]amino]-4-methylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)[C@@H]2[C@@H](C=C(Cl)Cl)C2(C)C)sc(C(C)=O)c1C
InChIInChI=1S/C17H19Cl2NO4S/c1-7-11(16(23)24-5)15(25-13(7)8(2)21)20-14(22)12-9(6-10(18)19)17(12,3)4/h6,9,12H,1-5H3,(H,20,22)/t9-,12+/m1/s1
InChIKeyBJNZYNXKIRYYLW-SKDRFNHKSA-N
MW404.32 g/mol
LogP4.58
Rot. Bonds5

About methyl 5-acetyl-2-[[(1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]amino]-4-methylthiophene-3-carboxylate

methyl 5-acetyl-2-[[(1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]amino]-4-methylthiophene-3-carboxylate (PubChem CID 1286876) has the molecular formula C17H19Cl2NO4S and a molecular weight of 404.32 g/mol. Its IUPAC name is methyl 5-acetyl-2-[[(1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]amino]-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-acetyl-2-[[(1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]amino]-4-methylthiophene-3-carboxylate
PubChem CID1286876
Molecular FormulaC17H19Cl2NO4S
Molecular Weight404.32 g/mol
Exact Mass403.04
IUPAC Namemethyl 5-acetyl-2-[[(1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]amino]-4-methylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)[C@@H]2[C@@H](C=C(Cl)Cl)C2(C)C)sc(C(C)=O)c1C
InChIInChI=1S/C17H19Cl2NO4S/c1-7-11(16(23)24-5)15(25-13(7)8(2)21)20-14(22)12-9(6-10(18)19)17(12,3)4/h6,9,12H,1-5H3,(H,20,22)/t9-,12+/m1/s1
InChIKeyBJNZYNXKIRYYLW-SKDRFNHKSA-N
XLogP4.58
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.32
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 5-acetyl-2-[[(1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]amino]-4-methylthiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 2-[[(1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1103430
cis-(1S,3R)-N-(4-bromophenyl)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxamide
CID 1368388
methyl 2-[[(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]amino]thiophene-3-carboxylate
CID 97313167
methyl 2-acetamido-5-[(Z)-1-cyanoprop-1-en-2-yl]-4-methylthiophene-3-carboxylate
CID 2265300
ethyl 5-acetyl-2-(cyclohexanecarbonylamino)-4-methylthiophene-3-carboxylate
CID 706257
ethyl 5-acetyl-2-[[4-[(5-acetyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-4-oxobutanoyl]amino]-4-methylthiophene-3-carboxylate
CID 3496164
cis-[(1S,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl] (1S,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 88637023
trans-[(1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl] (1R,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 98114590
dimethyl 3-methyl-5-(oxolane-2-carbonylamino)thiophene-2,4-dicarboxylate
CID 2862167
methyl 4,5-dimethyl-2-(3-methylbut-2-enoylamino)thiophene-3-carboxylate
CID 113220579
dimethyl 3-methyl-5-[(2,3,4,5,6-pentafluorobenzoyl)amino]thiophene-2,4-dicarboxylate
CID 3332536
ethyl 5-acetyl-4-methyl-2-[[2-(4-methylpiperidin-1-ium-1-yl)acetyl]amino]thiophene-3-carboxylate
CID 2118603

Frequently Asked Questions

What is the IUPAC name of methyl 5-acetyl-2-[[(1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]amino]-4-methylthiophene-3-carboxylate?
The IUPAC name of methyl 5-acetyl-2-[[(1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]amino]-4-methylthiophene-3-carboxylate (CID 1286876) is methyl 5-acetyl-2-[[(1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]amino]-4-methylthiophene-3-carboxylate.
What is the SMILES notation for methyl 5-acetyl-2-[[(1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]amino]-4-methylthiophene-3-carboxylate?
The canonical SMILES for methyl 5-acetyl-2-[[(1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]amino]-4-methylthiophene-3-carboxylate is COC(=O)c1c(NC(=O)[C@@H]2[C@@H](C=C(Cl)Cl)C2(C)C)sc(C(C)=O)c1C.
What is the InChIKey of methyl 5-acetyl-2-[[(1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]amino]-4-methylthiophene-3-carboxylate?
The InChIKey is BJNZYNXKIRYYLW-SKDRFNHKSA-N. The full InChI is InChI=1S/C17H19Cl2NO4S/c1-7-11(16(23)24-5)15(25-13(7)8(2)21)20-14(22)12-9(6-10(18)19)17(12,3)4/h6,9,12H,1-5H3,(H,20,22)/t9-,12+/m1/s1.
What are the key properties of methyl 5-acetyl-2-[[(1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]amino]-4-methylthiophene-3-carboxylate?
methyl 5-acetyl-2-[[(1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]amino]-4-methylthiophene-3-carboxylate has a molecular weight of 404.32 g/mol, XLogP of 4.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-acetyl-2-[[(1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]amino]-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 1286876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).