ethyl 7-[[N'-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]amino]heptanoate

C18H30ClN3O3S — CID 111701787

IUPACethyl 7-[[N'-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]amino]heptanoate
SMILESCCN/C(=N\CC(O)c1ccc(Cl)s1)NCCCCCCC(=O)OCC
InChIInChI=1S/C18H30ClN3O3S/c1-3-20-18(22-13-14(23)15-10-11-16(19)26-15)21-12-8-6-5-7-9-17(24)25-4-2/h10-11,14,23H,3-9,12-13H2,1-2H3,(H2,20,21,22)
InChIKeyGTCPTZIZZYPQFE-UHFFFAOYSA-N
MW403.98 g/mol
LogP3.50
Rot. Bonds12

About ethyl 7-[[N'-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]amino]heptanoate

ethyl 7-[[N'-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]amino]heptanoate (PubChem CID 111701787) has the molecular formula C18H30ClN3O3S and a molecular weight of 403.98 g/mol. Its IUPAC name is ethyl 7-[[N'-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]amino]heptanoate.

Molecular Properties

Compound Nameethyl 7-[[N'-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]amino]heptanoate
PubChem CID111701787
Molecular FormulaC18H30ClN3O3S
Molecular Weight403.98 g/mol
Exact Mass403.17
IUPAC Nameethyl 7-[[N'-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]amino]heptanoate
SMILESCCN/C(=N\CC(O)c1ccc(Cl)s1)NCCCCCCC(=O)OCC
InChIInChI=1S/C18H30ClN3O3S/c1-3-20-18(22-13-14(23)15-10-11-16(19)26-15)21-12-8-6-5-7-9-17(24)25-4-2/h10-11,14,23H,3-9,12-13H2,1-2H3,(H2,20,21,22)
InChIKeyGTCPTZIZZYPQFE-UHFFFAOYSA-N
XLogP3.50
TPSA82.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.98
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-ethyl-3-(3-methylbutyl)guanidine
CID 111494994
ethyl 7-[[N-ethyl-N'-(2-methylpropyl)carbamimidoyl]amino]heptanoate;hydroiodide
CID 111180716
ethyl N-[1-[[N'-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]amino]-4-methylpentan-2-yl]carbamate
CID 111702300
2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-ethyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine
CID 111701801
2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-ethyl-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111502072
2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-[3-(3,4-dimethoxyphenyl)propyl]-3-ethylguanidine
CID 111702190
2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-ethyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111501898
2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
CID 111502717
1-[2-[butan-2-yl(methyl)amino]ethyl]-2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethylguanidine;hydroiodide
CID 111702643
ethyl 6-amino-6-(5-chlorothiophen-2-yl)hexanoate
CID 60862670
ethyl 7-[[N-ethyl-N'-(2-methoxy-3,3-dimethylbutyl)carbamimidoyl]amino]heptanoate;hydroiodide
CID 111709892
ethyl 1-[N'-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 111501975

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[[N'-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]amino]heptanoate?
The IUPAC name of ethyl 7-[[N'-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]amino]heptanoate (CID 111701787) is ethyl 7-[[N'-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]amino]heptanoate.
What is the SMILES notation for ethyl 7-[[N'-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]amino]heptanoate?
The canonical SMILES for ethyl 7-[[N'-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]amino]heptanoate is CCN/C(=N\CC(O)c1ccc(Cl)s1)NCCCCCCC(=O)OCC.
What is the InChIKey of ethyl 7-[[N'-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]amino]heptanoate?
The InChIKey is GTCPTZIZZYPQFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30ClN3O3S/c1-3-20-18(22-13-14(23)15-10-11-16(19)26-15)21-12-8-6-5-7-9-17(24)25-4-2/h10-11,14,23H,3-9,12-13H2,1-2H3,(H2,20,21,22).
What are the key properties of ethyl 7-[[N'-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]amino]heptanoate?
ethyl 7-[[N'-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]amino]heptanoate has a molecular weight of 403.98 g/mol, XLogP of 3.50, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[[N'-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]amino]heptanoate is sourced from PubChem (CID 111701787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).