ethyl 4-cyclopropyl-2-[[2-(prop-2-enylamino)acetyl]amino]thiophene-3-carboxylate

C15H20N2O3S — CID 78908249

IUPACethyl 4-cyclopropyl-2-[[2-(prop-2-enylamino)acetyl]amino]thiophene-3-carboxylate
SMILESC=CCNCC(=O)Nc1scc(C2CC2)c1C(=O)OCC
InChIInChI=1S/C15H20N2O3S/c1-3-7-16-8-12(18)17-14-13(15(19)20-4-2)11(9-21-14)10-5-6-10/h3,9-10,16H,1,4-8H2,2H3,(H,17,18)
InChIKeyMALRJWLJEQHKFW-UHFFFAOYSA-N
MW308.40 g/mol
LogP2.52
Rot. Bonds8

About ethyl 4-cyclopropyl-2-[[2-(prop-2-enylamino)acetyl]amino]thiophene-3-carboxylate

ethyl 4-cyclopropyl-2-[[2-(prop-2-enylamino)acetyl]amino]thiophene-3-carboxylate (PubChem CID 78908249) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is ethyl 4-cyclopropyl-2-[[2-(prop-2-enylamino)acetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-cyclopropyl-2-[[2-(prop-2-enylamino)acetyl]amino]thiophene-3-carboxylate
PubChem CID78908249
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC Nameethyl 4-cyclopropyl-2-[[2-(prop-2-enylamino)acetyl]amino]thiophene-3-carboxylate
SMILESC=CCNCC(=O)Nc1scc(C2CC2)c1C(=O)OCC
InChIInChI=1S/C15H20N2O3S/c1-3-7-16-8-12(18)17-14-13(15(19)20-4-2)11(9-21-14)10-5-6-10/h3,9-10,16H,1,4-8H2,2H3,(H,17,18)
InChIKeyMALRJWLJEQHKFW-UHFFFAOYSA-N
XLogP2.52
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[(2-chloroacetyl)amino]-4-cyclopropylthiophene-3-carboxylate
CID 2432665
ethyl 2-(5-bromopentanoylamino)-4-cyclopropylthiophene-3-carboxylate
CID 103601671
ethyl 4-cyclopropyl-2-[(2-pyrrolidin-1-ylacetyl)amino]thiophene-3-carboxylate
CID 8901519
ethyl 2-[[2-(azepan-1-ium-1-yl)acetyl]amino]-4-cyclopropylthiophene-3-carboxylate
CID 8895695
ethyl 4-cyclopropyl-2-[[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]acetyl]amino]thiophene-3-carboxylate
CID 8898976
ethyl 4-cyclopropyl-2-[[2-[4-(hydroxymethyl)piperidin-1-yl]acetyl]amino]thiophene-3-carboxylate
CID 55849862
ethyl 1-[2-[(4-cyclopropyl-3-ethoxycarbonylthiophen-2-yl)amino]-2-oxoethyl]piperidine-4-carboxylate
CID 8931147
ethyl 4-cyclopropyl-2-[[2-[(1R,2S)-2-methylcyclopropanecarbonyl]oxyacetyl]amino]thiophene-3-carboxylate
CID 8019991
ethyl 2-(2-bromopropanoylamino)-4-cyclopropylthiophene-3-carboxylate
CID 114014241
ethyl 2-[(2-amino-2-methylbutanoyl)amino]-4-cyclopropylthiophene-3-carboxylate
CID 79792134
ethyl 4-cyclopropyl-2-[(4-methylbenzoyl)amino]thiophene-3-carboxylate
CID 51535452
3-[(4-cyclopropyl-3-ethoxycarbonylthiophen-2-yl)amino]-2-methyl-3-oxopropanoic acid
CID 114897050

Frequently Asked Questions

What is the IUPAC name of ethyl 4-cyclopropyl-2-[[2-(prop-2-enylamino)acetyl]amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4-cyclopropyl-2-[[2-(prop-2-enylamino)acetyl]amino]thiophene-3-carboxylate (CID 78908249) is ethyl 4-cyclopropyl-2-[[2-(prop-2-enylamino)acetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-cyclopropyl-2-[[2-(prop-2-enylamino)acetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4-cyclopropyl-2-[[2-(prop-2-enylamino)acetyl]amino]thiophene-3-carboxylate is C=CCNCC(=O)Nc1scc(C2CC2)c1C(=O)OCC.
What is the InChIKey of ethyl 4-cyclopropyl-2-[[2-(prop-2-enylamino)acetyl]amino]thiophene-3-carboxylate?
The InChIKey is MALRJWLJEQHKFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3S/c1-3-7-16-8-12(18)17-14-13(15(19)20-4-2)11(9-21-14)10-5-6-10/h3,9-10,16H,1,4-8H2,2H3,(H,17,18).
What are the key properties of ethyl 4-cyclopropyl-2-[[2-(prop-2-enylamino)acetyl]amino]thiophene-3-carboxylate?
ethyl 4-cyclopropyl-2-[[2-(prop-2-enylamino)acetyl]amino]thiophene-3-carboxylate has a molecular weight of 308.40 g/mol, XLogP of 2.52, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-cyclopropyl-2-[[2-(prop-2-enylamino)acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 78908249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).