ethyl 5-(cycloheptylamino)-4-ethanimidoylthiophene-2-carboxylate

C16H24N2O2S — CID 143163387

IUPACethyl 5-(cycloheptylamino)-4-ethanimidoylthiophene-2-carboxylate
SMILES[H]/N=C(\C)c1cc(C(=O)OCC)sc1NC1CCCCCC1
InChIInChI=1S/C16H24N2O2S/c1-3-20-16(19)14-10-13(11(2)17)15(21-14)18-12-8-6-4-5-7-9-12/h10,12,17-18H,3-9H2,1-2H3/b17-11+
InChIKeyZVYIQJAAERURLR-GZTJUZNOSA-N
MW308.45 g/mol
LogP4.45
Rot. Bonds5

About ethyl 5-(cycloheptylamino)-4-ethanimidoylthiophene-2-carboxylate

ethyl 5-(cycloheptylamino)-4-ethanimidoylthiophene-2-carboxylate (PubChem CID 143163387) has the molecular formula C16H24N2O2S and a molecular weight of 308.45 g/mol. Its IUPAC name is ethyl 5-(cycloheptylamino)-4-ethanimidoylthiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-(cycloheptylamino)-4-ethanimidoylthiophene-2-carboxylate
PubChem CID143163387
Molecular FormulaC16H24N2O2S
Molecular Weight308.45 g/mol
Exact Mass308.16
IUPAC Nameethyl 5-(cycloheptylamino)-4-ethanimidoylthiophene-2-carboxylate
SMILES[H]/N=C(\C)c1cc(C(=O)OCC)sc1NC1CCCCCC1
InChIInChI=1S/C16H24N2O2S/c1-3-20-16(19)14-10-13(11(2)17)15(21-14)18-12-8-6-4-5-7-9-12/h10,12,17-18H,3-9H2,1-2H3/b17-11+
InChIKeyZVYIQJAAERURLR-GZTJUZNOSA-N
XLogP4.45
TPSA62.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Methyl 5-(5-fluorocyclohepta-1,3,6-trien-1-yl)-2-(oxan-4-ylamino)thiophene-3-carboxylate
CID 143070291
Methyl 4-methyl-5-(propan-2-ylamino)thiophene-2-carboxylate
CID 59222277
Methyl 4-ethyl-5-(methylamino)thiophene-2-carboxylate
CID 68150884
methyl 5-methyl-5,6-dihydro-4H-thieno[2,3-b]pyrrole-2-carboxylate
CID 141534119
Ethyl 4-ethanimidoyl-5-(oxan-4-ylamino)thiophene-2-carboxylate
CID 143163389
4-Ethanimidoyl-5-(oxan-4-ylamino)thiophene-2-carboxylic acid
CID 143163390
Methyl 5-[aminomethyl(1-ethoxyethyl)amino]-4-prop-1-en-2-ylthiophene-2-carboxylate
CID 156122359
Ethyl 5-[[2-[cycloheptyl(methyl)amino]acetyl]amino]-3-methylthiophene-2-carboxylate
CID 18127494
Ethyl 5-ethyl-2-(ethylamino)thiophene-3-carboxylate
CID 63091275
Ethyl 5-ethyl-2-(propylamino)thiophene-3-carboxylate
CID 63531002

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(cycloheptylamino)-4-ethanimidoylthiophene-2-carboxylate?
The IUPAC name of ethyl 5-(cycloheptylamino)-4-ethanimidoylthiophene-2-carboxylate (CID 143163387) is ethyl 5-(cycloheptylamino)-4-ethanimidoylthiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-(cycloheptylamino)-4-ethanimidoylthiophene-2-carboxylate?
The canonical SMILES for ethyl 5-(cycloheptylamino)-4-ethanimidoylthiophene-2-carboxylate is [H]/N=C(\C)c1cc(C(=O)OCC)sc1NC1CCCCCC1.
What is the InChIKey of ethyl 5-(cycloheptylamino)-4-ethanimidoylthiophene-2-carboxylate?
The InChIKey is ZVYIQJAAERURLR-GZTJUZNOSA-N. The full InChI is InChI=1S/C16H24N2O2S/c1-3-20-16(19)14-10-13(11(2)17)15(21-14)18-12-8-6-4-5-7-9-12/h10,12,17-18H,3-9H2,1-2H3/b17-11+.
What are the key properties of ethyl 5-(cycloheptylamino)-4-ethanimidoylthiophene-2-carboxylate?
ethyl 5-(cycloheptylamino)-4-ethanimidoylthiophene-2-carboxylate has a molecular weight of 308.45 g/mol, XLogP of 4.45, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(cycloheptylamino)-4-ethanimidoylthiophene-2-carboxylate is sourced from PubChem (CID 143163387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).