ethyl 2-[[3-cyano-5-(diethylcarbamoyl)-4-methylthiophen-2-yl]amino]-2-oxoacetate

C15H19N3O4S — CID 3141652

IUPACethyl 2-[[3-cyano-5-(diethylcarbamoyl)-4-methylthiophen-2-yl]amino]-2-oxoacetate
SMILESCCOC(=O)C(=O)Nc1sc(C(=O)N(CC)CC)c(C)c1C#N
InChIInChI=1S/C15H19N3O4S/c1-5-18(6-2)14(20)11-9(4)10(8-16)13(23-11)17-12(19)15(21)22-7-3/h5-7H2,1-4H3,(H,17,19)
InChIKeyBXMOFRKVZCTQER-UHFFFAOYSA-N
MW337.40 g/mol
LogP1.91
Rot. Bonds5

About ethyl 2-[[3-cyano-5-(diethylcarbamoyl)-4-methylthiophen-2-yl]amino]-2-oxoacetate

ethyl 2-[[3-cyano-5-(diethylcarbamoyl)-4-methylthiophen-2-yl]amino]-2-oxoacetate (PubChem CID 3141652) has the molecular formula C15H19N3O4S and a molecular weight of 337.40 g/mol. Its IUPAC name is ethyl 2-[[3-cyano-5-(diethylcarbamoyl)-4-methylthiophen-2-yl]amino]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[[3-cyano-5-(diethylcarbamoyl)-4-methylthiophen-2-yl]amino]-2-oxoacetate
PubChem CID3141652
Molecular FormulaC15H19N3O4S
Molecular Weight337.40 g/mol
Exact Mass337.11
IUPAC Nameethyl 2-[[3-cyano-5-(diethylcarbamoyl)-4-methylthiophen-2-yl]amino]-2-oxoacetate
SMILESCCOC(=O)C(=O)Nc1sc(C(=O)N(CC)CC)c(C)c1C#N
InChIInChI=1S/C15H19N3O4S/c1-5-18(6-2)14(20)11-9(4)10(8-16)13(23-11)17-12(19)15(21)22-7-3/h5-7H2,1-4H3,(H,17,19)
InChIKeyBXMOFRKVZCTQER-UHFFFAOYSA-N
XLogP1.91
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-Chloro-N-[3-cyano-4-methyl-5-(morpholine-4-carbonyl)-thiophen-2-yl]-acetamide
CID 828995
N-[3-Cyano-4-methyl-5-(morpholine-4-carbonyl)-thiophen-2-yl]-isobutyramide
CID 828996
Ethyl {[3-cyano-4-methyl-5-(morpholin-4-ylcarbonyl)thien-2-yl]amino}(oxo)acetate
CID 3141694
N-[5-(N,N-diethylcarbamoyl)-3-cyano-4-methyl(2-thienyl)]-2-methylpropanamide
CID 829009
N-[3-Cyano-4-methyl-5-(piperidine-1-carbonyl)-thiophen-2-yl]-propionamide
CID 655573
Methyl [4-ethyl-5-methyl-3-(4-morpholinylcarbonyl)-2-thienyl]carbamate
CID 1245144
N-[3-Cyano-4-methyl-5-(1-piperidinylcarbonyl)-2-thienyl]-2,3,3,3-tetrafluoro-2-methoxypropanamide
CID 558866
Ethyl [(3-cyano-4,5-dimethylthiophen-2-yl)amino](oxo)acetate
CID 319445
(2R)-N-[3-cyano-4-methyl-5-(piperidine-1-carbonyl)thiophen-2-yl]-2,3,3,3-tetrafluoro-2-methoxypropanamide
CID 1825910
(2S)-N-[3-cyano-4-methyl-5-(piperidine-1-carbonyl)thiophen-2-yl]-2,3,3,3-tetrafluoro-2-methoxypropanamide
CID 1825911
N-[3-cyano-4-methyl-5-(morpholin-4-ylcarbonyl)thien-2-yl]cyclopropanecarboxamide
CID 829007
5-(acetylamino)-4-cyano-N,N-diethyl-3-methylthiophene-2-carboxamide
CID 4102436

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-cyano-5-(diethylcarbamoyl)-4-methylthiophen-2-yl]amino]-2-oxoacetate?
The IUPAC name of ethyl 2-[[3-cyano-5-(diethylcarbamoyl)-4-methylthiophen-2-yl]amino]-2-oxoacetate (CID 3141652) is ethyl 2-[[3-cyano-5-(diethylcarbamoyl)-4-methylthiophen-2-yl]amino]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[[3-cyano-5-(diethylcarbamoyl)-4-methylthiophen-2-yl]amino]-2-oxoacetate?
The canonical SMILES for ethyl 2-[[3-cyano-5-(diethylcarbamoyl)-4-methylthiophen-2-yl]amino]-2-oxoacetate is CCOC(=O)C(=O)Nc1sc(C(=O)N(CC)CC)c(C)c1C#N.
What is the InChIKey of ethyl 2-[[3-cyano-5-(diethylcarbamoyl)-4-methylthiophen-2-yl]amino]-2-oxoacetate?
The InChIKey is BXMOFRKVZCTQER-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O4S/c1-5-18(6-2)14(20)11-9(4)10(8-16)13(23-11)17-12(19)15(21)22-7-3/h5-7H2,1-4H3,(H,17,19).
What are the key properties of ethyl 2-[[3-cyano-5-(diethylcarbamoyl)-4-methylthiophen-2-yl]amino]-2-oxoacetate?
ethyl 2-[[3-cyano-5-(diethylcarbamoyl)-4-methylthiophen-2-yl]amino]-2-oxoacetate has a molecular weight of 337.40 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-cyano-5-(diethylcarbamoyl)-4-methylthiophen-2-yl]amino]-2-oxoacetate is sourced from PubChem (CID 3141652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).