ethyl 3-methyl-5-[(N-methyl-C-thiophen-2-ylcarbonimidoyl)amino]thiophene-2-carboxylate

C14H16N2O2S2 — CID 8003477

IUPACethyl 3-methyl-5-[(N-methyl-C-thiophen-2-ylcarbonimidoyl)amino]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(N/C(=N/C)c2cccs2)cc1C
InChIInChI=1S/C14H16N2O2S2/c1-4-18-14(17)12-9(2)8-11(20-12)16-13(15-3)10-6-5-7-19-10/h5-8H,4H2,1-3H3,(H,15,16)
InChIKeyFEBOAWHKLBMKKV-UHFFFAOYSA-N
MW308.43 g/mol
LogP3.78
Rot. Bonds4

About ethyl 3-methyl-5-[(N-methyl-C-thiophen-2-ylcarbonimidoyl)amino]thiophene-2-carboxylate

ethyl 3-methyl-5-[(N-methyl-C-thiophen-2-ylcarbonimidoyl)amino]thiophene-2-carboxylate (PubChem CID 8003477) has the molecular formula C14H16N2O2S2 and a molecular weight of 308.43 g/mol. Its IUPAC name is ethyl 3-methyl-5-[(N-methyl-C-thiophen-2-ylcarbonimidoyl)amino]thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-methyl-5-[(N-methyl-C-thiophen-2-ylcarbonimidoyl)amino]thiophene-2-carboxylate
PubChem CID8003477
Molecular FormulaC14H16N2O2S2
Molecular Weight308.43 g/mol
Exact Mass308.07
IUPAC Nameethyl 3-methyl-5-[(N-methyl-C-thiophen-2-ylcarbonimidoyl)amino]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(N/C(=N/C)c2cccs2)cc1C
InChIInChI=1S/C14H16N2O2S2/c1-4-18-14(17)12-9(2)8-11(20-12)16-13(15-3)10-6-5-7-19-10/h5-8H,4H2,1-3H3,(H,15,16)
InChIKeyFEBOAWHKLBMKKV-UHFFFAOYSA-N
XLogP3.78
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.43
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-5-[(N-methyl-C-thiophen-2-ylcarbonimidoyl)amino]thiophene-2-carboxylate?
The IUPAC name of ethyl 3-methyl-5-[(N-methyl-C-thiophen-2-ylcarbonimidoyl)amino]thiophene-2-carboxylate (CID 8003477) is ethyl 3-methyl-5-[(N-methyl-C-thiophen-2-ylcarbonimidoyl)amino]thiophene-2-carboxylate.
What is the SMILES notation for ethyl 3-methyl-5-[(N-methyl-C-thiophen-2-ylcarbonimidoyl)amino]thiophene-2-carboxylate?
The canonical SMILES for ethyl 3-methyl-5-[(N-methyl-C-thiophen-2-ylcarbonimidoyl)amino]thiophene-2-carboxylate is CCOC(=O)c1sc(N/C(=N/C)c2cccs2)cc1C.
What is the InChIKey of ethyl 3-methyl-5-[(N-methyl-C-thiophen-2-ylcarbonimidoyl)amino]thiophene-2-carboxylate?
The InChIKey is FEBOAWHKLBMKKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2S2/c1-4-18-14(17)12-9(2)8-11(20-12)16-13(15-3)10-6-5-7-19-10/h5-8H,4H2,1-3H3,(H,15,16).
What are the key properties of ethyl 3-methyl-5-[(N-methyl-C-thiophen-2-ylcarbonimidoyl)amino]thiophene-2-carboxylate?
ethyl 3-methyl-5-[(N-methyl-C-thiophen-2-ylcarbonimidoyl)amino]thiophene-2-carboxylate has a molecular weight of 308.43 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-5-[(N-methyl-C-thiophen-2-ylcarbonimidoyl)amino]thiophene-2-carboxylate is sourced from PubChem (CID 8003477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).