ethyl 2-[(4-aminocyclopent-2-ene-1-carbonyl)amino]thiophene-3-carboxylate

C13H16N2O3S — CID 79207789

IUPACethyl 2-[(4-aminocyclopent-2-ene-1-carbonyl)amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1ccsc1NC(=O)C1C=CC(N)C1
InChIInChI=1S/C13H16N2O3S/c1-2-18-13(17)10-5-6-19-12(10)15-11(16)8-3-4-9(14)7-8/h3-6,8-9H,2,7,14H2,1H3,(H,15,16)
InChIKeyPQLWGMMMXIDFRM-UHFFFAOYSA-N
MW280.35 g/mol
LogP1.77
Rot. Bonds4

About ethyl 2-[(4-aminocyclopent-2-ene-1-carbonyl)amino]thiophene-3-carboxylate

ethyl 2-[(4-aminocyclopent-2-ene-1-carbonyl)amino]thiophene-3-carboxylate (PubChem CID 79207789) has the molecular formula C13H16N2O3S and a molecular weight of 280.35 g/mol. Its IUPAC name is ethyl 2-[(4-aminocyclopent-2-ene-1-carbonyl)amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(4-aminocyclopent-2-ene-1-carbonyl)amino]thiophene-3-carboxylate
PubChem CID79207789
Molecular FormulaC13H16N2O3S
Molecular Weight280.35 g/mol
Exact Mass280.09
IUPAC Nameethyl 2-[(4-aminocyclopent-2-ene-1-carbonyl)amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1ccsc1NC(=O)C1C=CC(N)C1
InChIInChI=1S/C13H16N2O3S/c1-2-18-13(17)10-5-6-19-12(10)15-11(16)8-3-4-9(14)7-8/h3-6,8-9H,2,7,14H2,1H3,(H,15,16)
InChIKeyPQLWGMMMXIDFRM-UHFFFAOYSA-N
XLogP1.77
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1S,2S,3R,4S)-3-[(3-ethoxycarbonylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 18557780
6-[(3-ethoxycarbonylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 6465288
ethyl 3-[(4-aminocyclopent-2-ene-1-carbonyl)amino]benzoate
CID 79207693
ethyl 2-(pyrrolidine-2-carbonylamino)thiophene-3-carboxylate
CID 60717312
ethyl 2-(3-chloropropanoylamino)thiophene-3-carboxylate
CID 43236535
ethyl 2-(2-hydroxyethoxycarbonylamino)thiophene-3-carboxylate
CID 79345757
ethyl 2-(3-bromopropanoylamino)thiophene-3-carboxylate
CID 115571598
ethyl 2-[[2-(propylamino)acetyl]amino]thiophene-3-carboxylate
CID 60703501
ethyl 2-[(3,5-dichlorobenzoyl)amino]thiophene-3-carboxylate
CID 7166980
ethyl 2-[(5-oxopiperazine-2-carbonyl)amino]thiophene-3-carboxylate
CID 107435879
ethyl 2-[(6-oxopiperidine-3-carbonyl)amino]thiophene-3-carboxylate
CID 112729095
ethyl 2-(7-aminoheptanoylamino)thiophene-3-carboxylate
CID 61259292

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-aminocyclopent-2-ene-1-carbonyl)amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(4-aminocyclopent-2-ene-1-carbonyl)amino]thiophene-3-carboxylate (CID 79207789) is ethyl 2-[(4-aminocyclopent-2-ene-1-carbonyl)amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(4-aminocyclopent-2-ene-1-carbonyl)amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(4-aminocyclopent-2-ene-1-carbonyl)amino]thiophene-3-carboxylate is CCOC(=O)c1ccsc1NC(=O)C1C=CC(N)C1.
What is the InChIKey of ethyl 2-[(4-aminocyclopent-2-ene-1-carbonyl)amino]thiophene-3-carboxylate?
The InChIKey is PQLWGMMMXIDFRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3S/c1-2-18-13(17)10-5-6-19-12(10)15-11(16)8-3-4-9(14)7-8/h3-6,8-9H,2,7,14H2,1H3,(H,15,16).
What are the key properties of ethyl 2-[(4-aminocyclopent-2-ene-1-carbonyl)amino]thiophene-3-carboxylate?
ethyl 2-[(4-aminocyclopent-2-ene-1-carbonyl)amino]thiophene-3-carboxylate has a molecular weight of 280.35 g/mol, XLogP of 1.77, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-aminocyclopent-2-ene-1-carbonyl)amino]thiophene-3-carboxylate is sourced from PubChem (CID 79207789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).