ethyl 4-cyclopropyl-2-[[2-(2-imino-4-oxo-1,3-thiazolidin-5-yl)acetyl]amino]thiophene-3-carboxylate

C15H17N3O4S2 — CID 139428077

IUPACethyl 4-cyclopropyl-2-[[2-(2-imino-4-oxo-1,3-thiazolidin-5-yl)acetyl]amino]thiophene-3-carboxylate
SMILES[H]/N=C1\NC(=O)C(CC(=O)Nc2scc(C3CC3)c2C(=O)OCC)S1
InChIInChI=1S/C15H17N3O4S2/c1-2-22-14(21)11-8(7-3-4-7)6-23-13(11)17-10(19)5-9-12(20)18-15(16)24-9/h6-7,9H,2-5H2,1H3,(H,17,19)(H2,16,18,20)
InChIKeyNPNLHUUZZMHIFP-UHFFFAOYSA-N
MW367.45 g/mol
LogP2.30
Rot. Bonds6

About ethyl 4-cyclopropyl-2-[[2-(2-imino-4-oxo-1,3-thiazolidin-5-yl)acetyl]amino]thiophene-3-carboxylate

ethyl 4-cyclopropyl-2-[[2-(2-imino-4-oxo-1,3-thiazolidin-5-yl)acetyl]amino]thiophene-3-carboxylate (PubChem CID 139428077) has the molecular formula C15H17N3O4S2 and a molecular weight of 367.45 g/mol. Its IUPAC name is ethyl 4-cyclopropyl-2-[[2-(2-imino-4-oxo-1,3-thiazolidin-5-yl)acetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-cyclopropyl-2-[[2-(2-imino-4-oxo-1,3-thiazolidin-5-yl)acetyl]amino]thiophene-3-carboxylate
PubChem CID139428077
Molecular FormulaC15H17N3O4S2
Molecular Weight367.45 g/mol
Exact Mass367.07
IUPAC Nameethyl 4-cyclopropyl-2-[[2-(2-imino-4-oxo-1,3-thiazolidin-5-yl)acetyl]amino]thiophene-3-carboxylate
SMILES[H]/N=C1\NC(=O)C(CC(=O)Nc2scc(C3CC3)c2C(=O)OCC)S1
InChIInChI=1S/C15H17N3O4S2/c1-2-22-14(21)11-8(7-3-4-7)6-23-13(11)17-10(19)5-9-12(20)18-15(16)24-9/h6-7,9H,2-5H2,1H3,(H,17,19)(H2,16,18,20)
InChIKeyNPNLHUUZZMHIFP-UHFFFAOYSA-N
XLogP2.30
TPSA108.35 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 4-cyclopropyl-2-[[2-(2-imino-4-oxo-1,3-thiazolidin-5-yl)acetyl]amino]thiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 2-[(2-chloroacetyl)amino]-4-cyclopropylthiophene-3-carboxylate
CID 2432665
ethyl 5-bromo-4-[(cyclopentylamino)methyl]-2-[[2-(2-imino-4-oxo-1,3-thiazolidin-5-yl)acetyl]amino]thiophene-3-carboxylate
CID 140511260
ethyl 4-cyclopropyl-2-[[2-(prop-2-enylamino)acetyl]amino]thiophene-3-carboxylate
CID 78908249
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-(4-fluorobenzoyl)oxyacetyl]amino]thiophene-3-carboxylate
CID 2627168
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 2-[3-(4-chlorophenyl)sulfanylpropanoylamino]-4-cyclopropylthiophene-3-carboxylate
CID 18274324
ethyl 4-cyclopropyl-2-[(2,6-difluorobenzoyl)amino]thiophene-3-carboxylate
CID 78780003

Frequently Asked Questions

What is the IUPAC name of ethyl 4-cyclopropyl-2-[[2-(2-imino-4-oxo-1,3-thiazolidin-5-yl)acetyl]amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4-cyclopropyl-2-[[2-(2-imino-4-oxo-1,3-thiazolidin-5-yl)acetyl]amino]thiophene-3-carboxylate (CID 139428077) is ethyl 4-cyclopropyl-2-[[2-(2-imino-4-oxo-1,3-thiazolidin-5-yl)acetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-cyclopropyl-2-[[2-(2-imino-4-oxo-1,3-thiazolidin-5-yl)acetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4-cyclopropyl-2-[[2-(2-imino-4-oxo-1,3-thiazolidin-5-yl)acetyl]amino]thiophene-3-carboxylate is [H]/N=C1\NC(=O)C(CC(=O)Nc2scc(C3CC3)c2C(=O)OCC)S1.
What is the InChIKey of ethyl 4-cyclopropyl-2-[[2-(2-imino-4-oxo-1,3-thiazolidin-5-yl)acetyl]amino]thiophene-3-carboxylate?
The InChIKey is NPNLHUUZZMHIFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O4S2/c1-2-22-14(21)11-8(7-3-4-7)6-23-13(11)17-10(19)5-9-12(20)18-15(16)24-9/h6-7,9H,2-5H2,1H3,(H,17,19)(H2,16,18,20).
What are the key properties of ethyl 4-cyclopropyl-2-[[2-(2-imino-4-oxo-1,3-thiazolidin-5-yl)acetyl]amino]thiophene-3-carboxylate?
ethyl 4-cyclopropyl-2-[[2-(2-imino-4-oxo-1,3-thiazolidin-5-yl)acetyl]amino]thiophene-3-carboxylate has a molecular weight of 367.45 g/mol, XLogP of 2.30, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-cyclopropyl-2-[[2-(2-imino-4-oxo-1,3-thiazolidin-5-yl)acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 139428077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).