ethyl 4-ethanimidoyl-5-(oxan-4-ylamino)thiophene-2-carboxylate

C14H20N2O3S — CID 143163389

IUPACethyl 4-ethanimidoyl-5-(oxan-4-ylamino)thiophene-2-carboxylate
SMILES[H]/N=C(\C)c1cc(C(=O)OCC)sc1NC1CCOCC1
InChIInChI=1S/C14H20N2O3S/c1-3-19-14(17)12-8-11(9(2)15)13(20-12)16-10-4-6-18-7-5-10/h8,10,15-16H,3-7H2,1-2H3/b15-9+
InChIKeyBNPJJMPNECTTFB-OQLLNIDSSA-N
MW296.39 g/mol
LogP2.90
Rot. Bonds5

About ethyl 4-ethanimidoyl-5-(oxan-4-ylamino)thiophene-2-carboxylate

ethyl 4-ethanimidoyl-5-(oxan-4-ylamino)thiophene-2-carboxylate (PubChem CID 143163389) has the molecular formula C14H20N2O3S and a molecular weight of 296.39 g/mol. Its IUPAC name is ethyl 4-ethanimidoyl-5-(oxan-4-ylamino)thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-ethanimidoyl-5-(oxan-4-ylamino)thiophene-2-carboxylate
PubChem CID143163389
Molecular FormulaC14H20N2O3S
Molecular Weight296.39 g/mol
Exact Mass296.12
IUPAC Nameethyl 4-ethanimidoyl-5-(oxan-4-ylamino)thiophene-2-carboxylate
SMILES[H]/N=C(\C)c1cc(C(=O)OCC)sc1NC1CCOCC1
InChIInChI=1S/C14H20N2O3S/c1-3-19-14(17)12-8-11(9(2)15)13(20-12)16-10-4-6-18-7-5-10/h8,10,15-16H,3-7H2,1-2H3/b15-9+
InChIKeyBNPJJMPNECTTFB-OQLLNIDSSA-N
XLogP2.90
TPSA71.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 5-(cyclohexylamino)thiophene-2-carboxylate
CID 134304249
Methyl 5-(5-fluorocyclohepta-1,3,6-trien-1-yl)-2-(oxan-4-ylamino)thiophene-3-carboxylate
CID 143070291
Methyl 5-(4,5-difluorocyclohexa-1,5-dien-1-yl)-2-(oxan-4-ylamino)thiophene-3-carboxylate
CID 163833940
Methyl 4-methyl-5-(propan-2-ylamino)thiophene-2-carboxylate
CID 59222277
Methyl 4-ethyl-5-(methylamino)thiophene-2-carboxylate
CID 68150884
Ethyl 5-(benzylamino)thiophene-2-carboxylate
CID 69751600
Methyl 5-(tetrahydro-2h-pyran-4-ylamino)thiophene-2-carboxylate
CID 117679723
N-cyclohexyl-4-ethanimidoyl-5-(oxan-4-ylamino)thiophene-2-carboxamide
CID 136394076
Ethyl 1,2-dihydrothieno[2,3-d]pyrimidine-6-carboxylate
CID 141158362
Ethyl 5-(cycloheptylamino)-4-ethanimidoylthiophene-2-carboxylate
CID 143163387
4-Ethanimidoyl-5-(oxan-4-ylamino)thiophene-2-carboxylic acid
CID 143163390
Ethyl 4-[[5-(cyclohexylamino)-4-ethanimidoylthiophene-2-carbonyl]amino]butanoate
CID 154548453

Frequently Asked Questions

What is the IUPAC name of ethyl 4-ethanimidoyl-5-(oxan-4-ylamino)thiophene-2-carboxylate?
The IUPAC name of ethyl 4-ethanimidoyl-5-(oxan-4-ylamino)thiophene-2-carboxylate (CID 143163389) is ethyl 4-ethanimidoyl-5-(oxan-4-ylamino)thiophene-2-carboxylate.
What is the SMILES notation for ethyl 4-ethanimidoyl-5-(oxan-4-ylamino)thiophene-2-carboxylate?
The canonical SMILES for ethyl 4-ethanimidoyl-5-(oxan-4-ylamino)thiophene-2-carboxylate is [H]/N=C(\C)c1cc(C(=O)OCC)sc1NC1CCOCC1.
What is the InChIKey of ethyl 4-ethanimidoyl-5-(oxan-4-ylamino)thiophene-2-carboxylate?
The InChIKey is BNPJJMPNECTTFB-OQLLNIDSSA-N. The full InChI is InChI=1S/C14H20N2O3S/c1-3-19-14(17)12-8-11(9(2)15)13(20-12)16-10-4-6-18-7-5-10/h8,10,15-16H,3-7H2,1-2H3/b15-9+.
What are the key properties of ethyl 4-ethanimidoyl-5-(oxan-4-ylamino)thiophene-2-carboxylate?
ethyl 4-ethanimidoyl-5-(oxan-4-ylamino)thiophene-2-carboxylate has a molecular weight of 296.39 g/mol, XLogP of 2.90, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-ethanimidoyl-5-(oxan-4-ylamino)thiophene-2-carboxylate is sourced from PubChem (CID 143163389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).