ethyl 4-[[5-(cyclohexylamino)-4-ethanimidoylthiophene-2-carbonyl]amino]butanoate

C19H29N3O3S — CID 154548453

IUPACethyl 4-[[5-(cyclohexylamino)-4-ethanimidoylthiophene-2-carbonyl]amino]butanoate
SMILES[H]/N=C(\C)c1cc(C(=O)NCCCC(=O)OCC)sc1NC1CCCCC1
InChIInChI=1S/C19H29N3O3S/c1-3-25-17(23)10-7-11-21-18(24)16-12-15(13(2)20)19(26-16)22-14-8-5-4-6-9-14/h12,14,20,22H,3-11H2,1-2H3,(H,21,24)/b20-13+
InChIKeyGEDQZZFYQUCXIM-DEDYPNTBSA-N
MW379.53 g/mol
LogP3.95
Rot. Bonds9

About ethyl 4-[[5-(cyclohexylamino)-4-ethanimidoylthiophene-2-carbonyl]amino]butanoate

ethyl 4-[[5-(cyclohexylamino)-4-ethanimidoylthiophene-2-carbonyl]amino]butanoate (PubChem CID 154548453) has the molecular formula C19H29N3O3S and a molecular weight of 379.53 g/mol. Its IUPAC name is ethyl 4-[[5-(cyclohexylamino)-4-ethanimidoylthiophene-2-carbonyl]amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[[5-(cyclohexylamino)-4-ethanimidoylthiophene-2-carbonyl]amino]butanoate
PubChem CID154548453
Molecular FormulaC19H29N3O3S
Molecular Weight379.53 g/mol
Exact Mass379.19
IUPAC Nameethyl 4-[[5-(cyclohexylamino)-4-ethanimidoylthiophene-2-carbonyl]amino]butanoate
SMILES[H]/N=C(\C)c1cc(C(=O)NCCCC(=O)OCC)sc1NC1CCCCC1
InChIInChI=1S/C19H29N3O3S/c1-3-25-17(23)10-7-11-21-18(24)16-12-15(13(2)20)19(26-16)22-14-8-5-4-6-9-14/h12,14,20,22H,3-11H2,1-2H3,(H,21,24)/b20-13+
InChIKeyGEDQZZFYQUCXIM-DEDYPNTBSA-N
XLogP3.95
TPSA91.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.53
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 4-[[5-(cyclohexylamino)-4-ethanimidoylthiophene-2-carbonyl]amino]butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-cyclohexyl-4-ethanimidoyl-5-(oxan-4-ylamino)thiophene-2-carboxamide
CID 136394076
5-(cyclohexylamino)-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-4-ethanimidoylthiophene-2-carboxamide
CID 143163385
Ethyl 4-ethanimidoyl-5-(oxan-4-ylamino)thiophene-2-carboxylate
CID 143163389
Cyclohexyl-[3-ethanimidoyl-5-[[4-(hydroxymethyl)cyclohexyl]carbamoyl]thiophen-2-yl]azanium
CID 143163393
5-(Cyclohexylamino)-4-ethanimidoylthiophene-2-carbaldehyde;4-(methylamino)butanoic acid
CID 143163411
5-(cyclohexylamino)-4-ethanimidoyl-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]thiophene-2-carboxamide
CID 143163412
5-(cyclohexylamino)-4-ethanimidoyl-N-(3-hydroxypropyl)thiophene-2-carboxamide
CID 143163423
5-(cyclohexylamino)-4-ethanimidoyl-N-[2-[methyl-(1-methylpiperidin-4-yl)amino]-2-oxoethyl]thiophene-2-carboxamide
CID 143163424
Cyclohexyl-[3-ethanimidoyl-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]thiophen-2-yl]azanium
CID 147092185
N-[4-[(dimethylamino)methyl]cyclohexyl]-4-ethanimidoyl-5-(oxan-4-ylamino)thiophene-2-carboxamide
CID 154548456
5-(cyclohexylamino)-4-ethanimidoyl-N-[3-[methyl-(1-methylpiperidin-4-yl)amino]-3-oxopropyl]thiophene-2-carboxamide
CID 163893927
4-ethanimidoyl-N-[4-(2-hydroxyethyliminomethyl)cyclohexyl]-5-(oxan-3-ylamino)thiophene-2-carboxamide
CID 163915572

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[5-(cyclohexylamino)-4-ethanimidoylthiophene-2-carbonyl]amino]butanoate?
The IUPAC name of ethyl 4-[[5-(cyclohexylamino)-4-ethanimidoylthiophene-2-carbonyl]amino]butanoate (CID 154548453) is ethyl 4-[[5-(cyclohexylamino)-4-ethanimidoylthiophene-2-carbonyl]amino]butanoate.
What is the SMILES notation for ethyl 4-[[5-(cyclohexylamino)-4-ethanimidoylthiophene-2-carbonyl]amino]butanoate?
The canonical SMILES for ethyl 4-[[5-(cyclohexylamino)-4-ethanimidoylthiophene-2-carbonyl]amino]butanoate is [H]/N=C(\C)c1cc(C(=O)NCCCC(=O)OCC)sc1NC1CCCCC1.
What is the InChIKey of ethyl 4-[[5-(cyclohexylamino)-4-ethanimidoylthiophene-2-carbonyl]amino]butanoate?
The InChIKey is GEDQZZFYQUCXIM-DEDYPNTBSA-N. The full InChI is InChI=1S/C19H29N3O3S/c1-3-25-17(23)10-7-11-21-18(24)16-12-15(13(2)20)19(26-16)22-14-8-5-4-6-9-14/h12,14,20,22H,3-11H2,1-2H3,(H,21,24)/b20-13+.
What are the key properties of ethyl 4-[[5-(cyclohexylamino)-4-ethanimidoylthiophene-2-carbonyl]amino]butanoate?
ethyl 4-[[5-(cyclohexylamino)-4-ethanimidoylthiophene-2-carbonyl]amino]butanoate has a molecular weight of 379.53 g/mol, XLogP of 3.95, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[5-(cyclohexylamino)-4-ethanimidoylthiophene-2-carbonyl]amino]butanoate is sourced from PubChem (CID 154548453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).