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

C18H23BrN4O4S2 — CID 140511260

IUPACethyl 5-bromo-4-[(cyclopentylamino)methyl]-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)Nc2sc(Br)c(CNC3CCCC3)c2C(=O)OCC)S1
InChIInChI=1S/C18H23BrN4O4S2/c1-2-27-17(26)13-10(8-21-9-5-3-4-6-9)14(19)29-16(13)22-12(24)7-11-15(25)23-18(20)28-11/h9,11,21H,2-8H2,1H3,(H,22,24)(H2,20,23,25)
InChIKeyRMMKEDFFUAHMMA-UHFFFAOYSA-N
MW503.44 g/mol
LogP3.21
Rot. Bonds8

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

ethyl 5-bromo-4-[(cyclopentylamino)methyl]-2-[[2-(2-imino-4-oxo-1,3-thiazolidin-5-yl)acetyl]amino]thiophene-3-carboxylate (PubChem CID 140511260) has the molecular formula C18H23BrN4O4S2 and a molecular weight of 503.44 g/mol. Its IUPAC name is ethyl 5-bromo-4-[(cyclopentylamino)methyl]-2-[[2-(2-imino-4-oxo-1,3-thiazolidin-5-yl)acetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-bromo-4-[(cyclopentylamino)methyl]-2-[[2-(2-imino-4-oxo-1,3-thiazolidin-5-yl)acetyl]amino]thiophene-3-carboxylate
PubChem CID140511260
Molecular FormulaC18H23BrN4O4S2
Molecular Weight503.44 g/mol
Exact Mass502.03
IUPAC Nameethyl 5-bromo-4-[(cyclopentylamino)methyl]-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)Nc2sc(Br)c(CNC3CCCC3)c2C(=O)OCC)S1
InChIInChI=1S/C18H23BrN4O4S2/c1-2-27-17(26)13-10(8-21-9-5-3-4-6-9)14(19)29-16(13)22-12(24)7-11-15(25)23-18(20)28-11/h9,11,21H,2-8H2,1H3,(H,22,24)(H2,20,23,25)
InChIKeyRMMKEDFFUAHMMA-UHFFFAOYSA-N
XLogP3.21
TPSA120.38 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.44
LogP ≤ 53.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

ethyl 4-cyclopropyl-2-[[2-(2-imino-4-oxo-1,3-thiazolidin-5-yl)acetyl]amino]thiophene-3-carboxylate
CID 139428077
N-(3,5-dichlorophenyl)-2-(2-imino-4-oxo-1,3-thiazolidin-5-yl)acetamide
CID 171128042
ethyl 2-[[2-(2-amino-4-oxo-1,3-thiazol-5-yl)acetyl]amino]-5-bromo-4-methylthiophene-3-carboxylate
CID 11957102
ethyl (6S)-6-tert-butyl-2-[[2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1177896
N-(2,5-dichlorophenyl)-2-(2-imino-4-oxo-1,3-thiazolidin-5-yl)acetamide
CID 138376746
ethyl 2-[(2-cyclobutylacetyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 103714168
ethyl 2-[[2-[(2R)-6,7-dimethyl-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl]acetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 41253520
ethyl 2-[(2-cyclopentylacetyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 46094929
diethyl 5-(cyclohexylcarbamoylamino)-3-methylthiophene-2,4-dicarboxylate
CID 28693670
ethyl 4-[[2-[(5R)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate
CID 1247940
ethyl 4-ethyl-5-methyl-2-[[2-[(5R,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetyl]amino]thiophene-3-carboxylate
CID 40881144
2-imino-5-[2-(4-methylphenyl)-2-oxoethyl]-1,3-thiazolidin-4-one
CID 146674629

Frequently Asked Questions

What is the IUPAC name of ethyl 5-bromo-4-[(cyclopentylamino)methyl]-2-[[2-(2-imino-4-oxo-1,3-thiazolidin-5-yl)acetyl]amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 5-bromo-4-[(cyclopentylamino)methyl]-2-[[2-(2-imino-4-oxo-1,3-thiazolidin-5-yl)acetyl]amino]thiophene-3-carboxylate (CID 140511260) is ethyl 5-bromo-4-[(cyclopentylamino)methyl]-2-[[2-(2-imino-4-oxo-1,3-thiazolidin-5-yl)acetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-bromo-4-[(cyclopentylamino)methyl]-2-[[2-(2-imino-4-oxo-1,3-thiazolidin-5-yl)acetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 5-bromo-4-[(cyclopentylamino)methyl]-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)Nc2sc(Br)c(CNC3CCCC3)c2C(=O)OCC)S1.
What is the InChIKey of ethyl 5-bromo-4-[(cyclopentylamino)methyl]-2-[[2-(2-imino-4-oxo-1,3-thiazolidin-5-yl)acetyl]amino]thiophene-3-carboxylate?
The InChIKey is RMMKEDFFUAHMMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrN4O4S2/c1-2-27-17(26)13-10(8-21-9-5-3-4-6-9)14(19)29-16(13)22-12(24)7-11-15(25)23-18(20)28-11/h9,11,21H,2-8H2,1H3,(H,22,24)(H2,20,23,25).
What are the key properties of ethyl 5-bromo-4-[(cyclopentylamino)methyl]-2-[[2-(2-imino-4-oxo-1,3-thiazolidin-5-yl)acetyl]amino]thiophene-3-carboxylate?
ethyl 5-bromo-4-[(cyclopentylamino)methyl]-2-[[2-(2-imino-4-oxo-1,3-thiazolidin-5-yl)acetyl]amino]thiophene-3-carboxylate has a molecular weight of 503.44 g/mol, XLogP of 3.21, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-bromo-4-[(cyclopentylamino)methyl]-2-[[2-(2-imino-4-oxo-1,3-thiazolidin-5-yl)acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 140511260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).