ethyl 2-(7-aminoheptanoylamino)thiophene-3-carboxylate

C14H22N2O3S — CID 61259292

IUPACethyl 2-(7-aminoheptanoylamino)thiophene-3-carboxylate
SMILESCCOC(=O)c1ccsc1NC(=O)CCCCCCN
InChIInChI=1S/C14H22N2O3S/c1-2-19-14(18)11-8-10-20-13(11)16-12(17)7-5-3-4-6-9-15/h8,10H,2-7,9,15H2,1H3,(H,16,17)
InChIKeyGKZSYPUJIGAWAB-UHFFFAOYSA-N
MW298.41 g/mol
LogP2.77
Rot. Bonds9

About ethyl 2-(7-aminoheptanoylamino)thiophene-3-carboxylate

ethyl 2-(7-aminoheptanoylamino)thiophene-3-carboxylate (PubChem CID 61259292) has the molecular formula C14H22N2O3S and a molecular weight of 298.41 g/mol. Its IUPAC name is ethyl 2-(7-aminoheptanoylamino)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(7-aminoheptanoylamino)thiophene-3-carboxylate
PubChem CID61259292
Molecular FormulaC14H22N2O3S
Molecular Weight298.41 g/mol
Exact Mass298.14
IUPAC Nameethyl 2-(7-aminoheptanoylamino)thiophene-3-carboxylate
SMILESCCOC(=O)c1ccsc1NC(=O)CCCCCCN
InChIInChI=1S/C14H22N2O3S/c1-2-19-14(18)11-8-10-20-13(11)16-12(17)7-5-3-4-6-9-15/h8,10H,2-7,9,15H2,1H3,(H,16,17)
InChIKeyGKZSYPUJIGAWAB-UHFFFAOYSA-N
XLogP2.77
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(3-chloropropanoylamino)thiophene-3-carboxylate
CID 43236535
ethyl 2-(3-bromopropanoylamino)thiophene-3-carboxylate
CID 115571598
2-(4-aminobutanoylamino)thiophene-3-carboxamide
CID 61251927
ethyl 2-[[2-(propylamino)acetyl]amino]thiophene-3-carboxylate
CID 60703501
ethyl 2-(6-aminohexanoylamino)-4,5-dimethylthiophene-3-carboxylate
CID 61259644
ethyl 2-(2-hydroxyethoxycarbonylamino)thiophene-3-carboxylate
CID 79345757
ethyl N-[4-(6-aminohexanoylamino)phenyl]carbamate
CID 43706422
ethyl 2-[3-(ethylamino)butanoylamino]thiophene-3-carboxylate
CID 62838371
ethyl 2-[[2-(2,4-dimethylphenyl)acetyl]amino]thiophene-3-carboxylate
CID 7597005
ethyl 4-[(3-carbamoylthiophen-2-yl)amino]-4-oxobutanoate
CID 60660981
ethyl 2-[[2-(N-ethylanilino)acetyl]amino]thiophene-3-carboxylate
CID 60512305
ethyl 2-[[4-(aminomethyl)oxane-4-carbonyl]amino]thiophene-3-carboxylate
CID 115439460

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(7-aminoheptanoylamino)thiophene-3-carboxylate?
The IUPAC name of ethyl 2-(7-aminoheptanoylamino)thiophene-3-carboxylate (CID 61259292) is ethyl 2-(7-aminoheptanoylamino)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-(7-aminoheptanoylamino)thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-(7-aminoheptanoylamino)thiophene-3-carboxylate is CCOC(=O)c1ccsc1NC(=O)CCCCCCN.
What is the InChIKey of ethyl 2-(7-aminoheptanoylamino)thiophene-3-carboxylate?
The InChIKey is GKZSYPUJIGAWAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3S/c1-2-19-14(18)11-8-10-20-13(11)16-12(17)7-5-3-4-6-9-15/h8,10H,2-7,9,15H2,1H3,(H,16,17).
What are the key properties of ethyl 2-(7-aminoheptanoylamino)thiophene-3-carboxylate?
ethyl 2-(7-aminoheptanoylamino)thiophene-3-carboxylate has a molecular weight of 298.41 g/mol, XLogP of 2.77, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(7-aminoheptanoylamino)thiophene-3-carboxylate is sourced from PubChem (CID 61259292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).