ethyl 5-amino-4-cyano-3-[[[2-(2,6-dichloroanilino)-2-oxoethyl]-methylamino]methyl]thiophene-2-carboxylate

C18H18Cl2N4O3S — CID 27253591

IUPACethyl 5-amino-4-cyano-3-[[[2-(2,6-dichloroanilino)-2-oxoethyl]-methylamino]methyl]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(N)c(C#N)c1CN(C)CC(=O)Nc1c(Cl)cccc1Cl
InChIInChI=1S/C18H18Cl2N4O3S/c1-3-27-18(26)16-11(10(7-21)17(22)28-16)8-24(2)9-14(25)23-15-12(19)5-4-6-13(15)20/h4-6H,3,8-9,22H2,1-2H3,(H,23,25)
InChIKeyKYDZOBOLXQGXCV-UHFFFAOYSA-N
MW441.34 g/mol
LogP3.76
Rot. Bonds7

About ethyl 5-amino-4-cyano-3-[[[2-(2,6-dichloroanilino)-2-oxoethyl]-methylamino]methyl]thiophene-2-carboxylate

ethyl 5-amino-4-cyano-3-[[[2-(2,6-dichloroanilino)-2-oxoethyl]-methylamino]methyl]thiophene-2-carboxylate (PubChem CID 27253591) has the molecular formula C18H18Cl2N4O3S and a molecular weight of 441.34 g/mol. Its IUPAC name is ethyl 5-amino-4-cyano-3-[[[2-(2,6-dichloroanilino)-2-oxoethyl]-methylamino]methyl]thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-4-cyano-3-[[[2-(2,6-dichloroanilino)-2-oxoethyl]-methylamino]methyl]thiophene-2-carboxylate
PubChem CID27253591
Molecular FormulaC18H18Cl2N4O3S
Molecular Weight441.34 g/mol
Exact Mass440.05
IUPAC Nameethyl 5-amino-4-cyano-3-[[[2-(2,6-dichloroanilino)-2-oxoethyl]-methylamino]methyl]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(N)c(C#N)c1CN(C)CC(=O)Nc1c(Cl)cccc1Cl
InChIInChI=1S/C18H18Cl2N4O3S/c1-3-27-18(26)16-11(10(7-21)17(22)28-16)8-24(2)9-14(25)23-15-12(19)5-4-6-13(15)20/h4-6H,3,8-9,22H2,1-2H3,(H,23,25)
InChIKeyKYDZOBOLXQGXCV-UHFFFAOYSA-N
XLogP3.76
TPSA108.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.34
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 5-amino-4-cyano-3-[[[2-(2,6-dichloroanilino)-2-oxoethyl]-methylamino]methyl]thiophene-2-carboxylate with MolForge

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Related Compounds

ethyl 3-[[2-(2,6-dichloroanilino)-2-oxoethyl]-methylamino]propanoate
CID 60704458
ethyl 5-amino-3-[[4-(2-chlorophenyl)-5-oxotetrazol-1-yl]methyl]-4-cyanothiophene-2-carboxylate
CID 39016533
ethyl 5-amino-4-cyano-3-[(2-hydroxybenzoyl)oxymethyl]thiophene-2-carboxylate
CID 7797984
2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-N-(2,6-dichlorophenyl)acetamide
CID 2699425
ethyl 2-[[[2-(2,6-dichloroanilino)-2-oxoethyl]-methylamino]methyl]-4-methylquinoline-3-carboxylate
CID 38510345
ethyl 3-chloro-2-cyanobenzoate
CID 14696600
ethyl 5-amino-3-[(3-chloro-4-fluorophenyl)sulfanylmethyl]-4-cyanothiophene-2-carboxylate
CID 8680590
2-[(4-cyano-2-fluorophenyl)methyl-methylamino]-N-(2,6-dichlorophenyl)acetamide
CID 17423821
ethyl 5-amino-3-[[2-chloro-5-(diethylsulfamoyl)benzoyl]oxymethyl]-4-cyanothiophene-2-carboxylate
CID 16521808
ethyl 5-acetyl-2-[[2-[(3-chlorophenyl)methyl-methylamino]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 9251034
ethyl 5-amino-4-cyano-3-phenylthiophene-2-carboxylate
CID 4290243
ethyl 5-amino-3-(azocan-1-ium-1-ylmethyl)-4-cyanothiophene-2-carboxylate
CID 8583550

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-4-cyano-3-[[[2-(2,6-dichloroanilino)-2-oxoethyl]-methylamino]methyl]thiophene-2-carboxylate?
The IUPAC name of ethyl 5-amino-4-cyano-3-[[[2-(2,6-dichloroanilino)-2-oxoethyl]-methylamino]methyl]thiophene-2-carboxylate (CID 27253591) is ethyl 5-amino-4-cyano-3-[[[2-(2,6-dichloroanilino)-2-oxoethyl]-methylamino]methyl]thiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-amino-4-cyano-3-[[[2-(2,6-dichloroanilino)-2-oxoethyl]-methylamino]methyl]thiophene-2-carboxylate?
The canonical SMILES for ethyl 5-amino-4-cyano-3-[[[2-(2,6-dichloroanilino)-2-oxoethyl]-methylamino]methyl]thiophene-2-carboxylate is CCOC(=O)c1sc(N)c(C#N)c1CN(C)CC(=O)Nc1c(Cl)cccc1Cl.
What is the InChIKey of ethyl 5-amino-4-cyano-3-[[[2-(2,6-dichloroanilino)-2-oxoethyl]-methylamino]methyl]thiophene-2-carboxylate?
The InChIKey is KYDZOBOLXQGXCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2N4O3S/c1-3-27-18(26)16-11(10(7-21)17(22)28-16)8-24(2)9-14(25)23-15-12(19)5-4-6-13(15)20/h4-6H,3,8-9,22H2,1-2H3,(H,23,25).
What are the key properties of ethyl 5-amino-4-cyano-3-[[[2-(2,6-dichloroanilino)-2-oxoethyl]-methylamino]methyl]thiophene-2-carboxylate?
ethyl 5-amino-4-cyano-3-[[[2-(2,6-dichloroanilino)-2-oxoethyl]-methylamino]methyl]thiophene-2-carboxylate has a molecular weight of 441.34 g/mol, XLogP of 3.76, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-4-cyano-3-[[[2-(2,6-dichloroanilino)-2-oxoethyl]-methylamino]methyl]thiophene-2-carboxylate is sourced from PubChem (CID 27253591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).