ethyl 3-[(2-chloroacetyl)amino]-4-cyano-5-methylsulfanylthiophene-2-carboxylate

C11H11ClN2O3S2 — CID 15474680

IUPACethyl 3-[(2-chloroacetyl)amino]-4-cyano-5-methylsulfanylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(SC)c(C#N)c1NC(=O)CCl
InChIInChI=1S/C11H11ClN2O3S2/c1-3-17-10(16)9-8(14-7(15)4-12)6(5-13)11(18-2)19-9/h3-4H2,1-2H3,(H,14,15)
InChIKeyCTIDSBDQVMJERX-UHFFFAOYSA-N
MW318.81 g/mol
LogP2.70
Rot. Bonds5

About ethyl 3-[(2-chloroacetyl)amino]-4-cyano-5-methylsulfanylthiophene-2-carboxylate

ethyl 3-[(2-chloroacetyl)amino]-4-cyano-5-methylsulfanylthiophene-2-carboxylate (PubChem CID 15474680) has the molecular formula C11H11ClN2O3S2 and a molecular weight of 318.81 g/mol. Its IUPAC name is ethyl 3-[(2-chloroacetyl)amino]-4-cyano-5-methylsulfanylthiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(2-chloroacetyl)amino]-4-cyano-5-methylsulfanylthiophene-2-carboxylate
PubChem CID15474680
Molecular FormulaC11H11ClN2O3S2
Molecular Weight318.81 g/mol
Exact Mass317.99
IUPAC Nameethyl 3-[(2-chloroacetyl)amino]-4-cyano-5-methylsulfanylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(SC)c(C#N)c1NC(=O)CCl
InChIInChI=1S/C11H11ClN2O3S2/c1-3-17-10(16)9-8(14-7(15)4-12)6(5-13)11(18-2)19-9/h3-4H2,1-2H3,(H,14,15)
InChIKeyCTIDSBDQVMJERX-UHFFFAOYSA-N
XLogP2.70
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.81
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethane;ethyl 4-cyano-3-methyl-5-methylsulfanylthiophene-2-carboxylate
CID 143914737
ethyl 4-cyano-3-[4-(methanesulfonamido)phenyl]-5-methylsulfanylthiophene-2-carboxylate
CID 68524429
ethyl 3-[(2-chloroacetyl)amino]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate
CID 4962060
ethyl 4-cyano-3-methyl-5-[(2-methylsulfanylacetyl)amino]thiophene-2-carboxylate
CID 123304418
ethyl 3-amino-4-cyano-5-(methylamino)thiophene-2-carboxylate
CID 103424239
ethyl 2-[(2-chloroacetyl)amino]-4-phenyl-5-thiocyanatothiophene-3-carboxylate
CID 2384267
ethyl 3-[[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]amino]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate
CID 170908753
ethyl 3-amino-5-tert-butyl-4-cyanothiophene-2-carboxylate
CID 100766853
ethyl 4-cyano-5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxylate
CID 731725
diethyl 2,5-bis(methylsulfanyl)thiophene-3,4-dicarboxylate
CID 101083884
ethyl 4-cyano-3-methyl-5-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]thiophene-2-carboxylate
CID 23774614
ethyl 4-cyano-3-methyl-5-[[2-(4-methylpyrimidin-2-yl)sulfanylacetyl]amino]thiophene-2-carboxylate
CID 2198264

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2-chloroacetyl)amino]-4-cyano-5-methylsulfanylthiophene-2-carboxylate?
The IUPAC name of ethyl 3-[(2-chloroacetyl)amino]-4-cyano-5-methylsulfanylthiophene-2-carboxylate (CID 15474680) is ethyl 3-[(2-chloroacetyl)amino]-4-cyano-5-methylsulfanylthiophene-2-carboxylate.
What is the SMILES notation for ethyl 3-[(2-chloroacetyl)amino]-4-cyano-5-methylsulfanylthiophene-2-carboxylate?
The canonical SMILES for ethyl 3-[(2-chloroacetyl)amino]-4-cyano-5-methylsulfanylthiophene-2-carboxylate is CCOC(=O)c1sc(SC)c(C#N)c1NC(=O)CCl.
What is the InChIKey of ethyl 3-[(2-chloroacetyl)amino]-4-cyano-5-methylsulfanylthiophene-2-carboxylate?
The InChIKey is CTIDSBDQVMJERX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2O3S2/c1-3-17-10(16)9-8(14-7(15)4-12)6(5-13)11(18-2)19-9/h3-4H2,1-2H3,(H,14,15).
What are the key properties of ethyl 3-[(2-chloroacetyl)amino]-4-cyano-5-methylsulfanylthiophene-2-carboxylate?
ethyl 3-[(2-chloroacetyl)amino]-4-cyano-5-methylsulfanylthiophene-2-carboxylate has a molecular weight of 318.81 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2-chloroacetyl)amino]-4-cyano-5-methylsulfanylthiophene-2-carboxylate is sourced from PubChem (CID 15474680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).