ethyl 4-carbonochloridimidoyl-5-[1-(ethylcarbamoylamino)ethenylamino]thiophene-2-carboxylate

C13H17ClN4O3S — CID 136505051

IUPACethyl 4-carbonochloridimidoyl-5-[1-(ethylcarbamoylamino)ethenylamino]thiophene-2-carboxylate
SMILES[H]/N=C(\Cl)c1cc(C(=O)OCC)sc1NC(=C)NC(=O)NCC
InChIInChI=1S/C13H17ClN4O3S/c1-4-16-13(20)18-7(3)17-11-8(10(14)15)6-9(22-11)12(19)21-5-2/h6,15,17H,3-5H2,1-2H3,(H2,16,18,20)/b15-10-
InChIKeySGUWLJWVIKEXMQ-GDNBJRDFSA-N
MW344.82 g/mol
LogP2.69
Rot. Bonds7

About ethyl 4-carbonochloridimidoyl-5-[1-(ethylcarbamoylamino)ethenylamino]thiophene-2-carboxylate

ethyl 4-carbonochloridimidoyl-5-[1-(ethylcarbamoylamino)ethenylamino]thiophene-2-carboxylate (PubChem CID 136505051) has the molecular formula C13H17ClN4O3S and a molecular weight of 344.82 g/mol. Its IUPAC name is ethyl 4-carbonochloridimidoyl-5-[1-(ethylcarbamoylamino)ethenylamino]thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-carbonochloridimidoyl-5-[1-(ethylcarbamoylamino)ethenylamino]thiophene-2-carboxylate
PubChem CID136505051
Molecular FormulaC13H17ClN4O3S
Molecular Weight344.82 g/mol
Exact Mass344.07
IUPAC Nameethyl 4-carbonochloridimidoyl-5-[1-(ethylcarbamoylamino)ethenylamino]thiophene-2-carboxylate
SMILES[H]/N=C(\Cl)c1cc(C(=O)OCC)sc1NC(=C)NC(=O)NCC
InChIInChI=1S/C13H17ClN4O3S/c1-4-16-13(20)18-7(3)17-11-8(10(14)15)6-9(22-11)12(19)21-5-2/h6,15,17H,3-5H2,1-2H3,(H2,16,18,20)/b15-10-
InChIKeySGUWLJWVIKEXMQ-GDNBJRDFSA-N
XLogP2.69
TPSA103.31 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.82
LogP ≤ 52.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

Ethyl 5-(cyclohexylcarbamoylamino)-3-methylthiophene-2-carboxylate
CID 800855
Ethyl 5-(3-fluoropropylcarbamoylamino)-3-methylthiophene-2-carboxylate
CID 71914834
Ethyl 3-methyl-5-(2,2,2-trifluoroethylcarbamoylamino)thiophene-2-carboxylate
CID 116013408
ethyl 3-methyl-5-(2-oxo-1H-imidazol-3-yl)thiophene-2-carboxylate
CID 58031633
Ethyl 5-(3-(2-chloroethyl)ureido)-3-methylthiophene-2-carboxylate
CID 66631115
Ethyl 1,2-dihydrothieno[2,3-d]pyrimidine-6-carboxylate
CID 141158362
Ethyl 5-(aminomethyl)-2-[bis(methylcarbamoyl)amino]thiophene-3-carboxylate
CID 168170595
Ethyl 5-(3-methoxypropylcarbamothioylamino)-3-methylthiophene-2-carboxylate
CID 3989369
Ethyl 3-methyl-5-(propan-2-ylcarbamothioylamino)thiophene-2-carboxylate
CID 8000608
Methyl 3-methyl-5-(2-methylprop-2-enylcarbamothioylamino)thiophene-2-carboxylate
CID 8499331
Methyl 3-methyl-5-(propylcarbamothioylamino)thiophene-2-carboxylate
CID 8499334
Ethyl 3-methyl-5-(prop-2-enylcarbamothioylamino)thiophene-2-carboxylate
CID 8626429

Frequently Asked Questions

What is the IUPAC name of ethyl 4-carbonochloridimidoyl-5-[1-(ethylcarbamoylamino)ethenylamino]thiophene-2-carboxylate?
The IUPAC name of ethyl 4-carbonochloridimidoyl-5-[1-(ethylcarbamoylamino)ethenylamino]thiophene-2-carboxylate (CID 136505051) is ethyl 4-carbonochloridimidoyl-5-[1-(ethylcarbamoylamino)ethenylamino]thiophene-2-carboxylate.
What is the SMILES notation for ethyl 4-carbonochloridimidoyl-5-[1-(ethylcarbamoylamino)ethenylamino]thiophene-2-carboxylate?
The canonical SMILES for ethyl 4-carbonochloridimidoyl-5-[1-(ethylcarbamoylamino)ethenylamino]thiophene-2-carboxylate is [H]/N=C(\Cl)c1cc(C(=O)OCC)sc1NC(=C)NC(=O)NCC.
What is the InChIKey of ethyl 4-carbonochloridimidoyl-5-[1-(ethylcarbamoylamino)ethenylamino]thiophene-2-carboxylate?
The InChIKey is SGUWLJWVIKEXMQ-GDNBJRDFSA-N. The full InChI is InChI=1S/C13H17ClN4O3S/c1-4-16-13(20)18-7(3)17-11-8(10(14)15)6-9(22-11)12(19)21-5-2/h6,15,17H,3-5H2,1-2H3,(H2,16,18,20)/b15-10-.
What are the key properties of ethyl 4-carbonochloridimidoyl-5-[1-(ethylcarbamoylamino)ethenylamino]thiophene-2-carboxylate?
ethyl 4-carbonochloridimidoyl-5-[1-(ethylcarbamoylamino)ethenylamino]thiophene-2-carboxylate has a molecular weight of 344.82 g/mol, XLogP of 2.69, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-carbonochloridimidoyl-5-[1-(ethylcarbamoylamino)ethenylamino]thiophene-2-carboxylate is sourced from PubChem (CID 136505051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).