ethyl 2-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)-4-(4-fluorophenyl)thiophene-3-carboxylate

C21H18FNO3S2 — CID 2348572

IUPACethyl 2-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)-4-(4-fluorophenyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)c1cc2c(s1)CCC2
InChIInChI=1S/C21H18FNO3S2/c1-2-26-21(25)18-15(12-6-8-14(22)9-7-12)11-27-20(18)23-19(24)17-10-13-4-3-5-16(13)28-17/h6-11H,2-5H2,1H3,(H,23,24)
InChIKeyRRMBOSMTEPLHSJ-UHFFFAOYSA-N
MW415.51 g/mol
LogP5.53
Rot. Bonds5

About ethyl 2-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)-4-(4-fluorophenyl)thiophene-3-carboxylate

ethyl 2-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)-4-(4-fluorophenyl)thiophene-3-carboxylate (PubChem CID 2348572) has the molecular formula C21H18FNO3S2 and a molecular weight of 415.51 g/mol. Its IUPAC name is ethyl 2-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)-4-(4-fluorophenyl)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)-4-(4-fluorophenyl)thiophene-3-carboxylate
PubChem CID2348572
Molecular FormulaC21H18FNO3S2
Molecular Weight415.51 g/mol
Exact Mass415.07
IUPAC Nameethyl 2-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)-4-(4-fluorophenyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)c1cc2c(s1)CCC2
InChIInChI=1S/C21H18FNO3S2/c1-2-26-21(25)18-15(12-6-8-14(22)9-7-12)11-27-20(18)23-19(24)17-10-13-4-3-5-16(13)28-17/h6-11H,2-5H2,1H3,(H,23,24)
InChIKeyRRMBOSMTEPLHSJ-UHFFFAOYSA-N
XLogP5.53
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.51
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

Analyze ethyl 2-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)-4-(4-fluorophenyl)thiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 4-(4-fluorophenyl)-2-(thiophene-2-carbonylamino)thiophene-3-carboxylate
CID 1189205
ethyl 4-(4-fluorophenyl)-2-[(3,4,5-triethoxybenzoyl)amino]thiophene-3-carboxylate
CID 3450666
ethyl 4-(4-fluorophenyl)-2-[(3,4,5-trimethoxybenzoyl)amino]thiophene-3-carboxylate
CID 2133017
ethyl 4-(4-fluorophenyl)-2-[[(2R)-oxolane-2-carbonyl]amino]thiophene-3-carboxylate
CID 1072714
ethyl 2-[(2,6-difluorobenzoyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 2383903
ethyl 2-[(4-chlorobenzoyl)amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate
CID 28693510
ethyl 4-(4-fluorophenyl)-2-[3-(4-methylphenyl)propanoylamino]thiophene-3-carboxylate
CID 19220566
ethyl 4-phenyl-2-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)thiophene-3-carboxylate
CID 18863094
ethyl 5-ethyl-2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)thiophene-3-carboxylate
CID 19615726
[2-[[3-ethoxycarbonyl-5-methyl-4-(4-methylphenyl)thiophen-2-yl]amino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 3670903
ethyl 2-[2-(4-chloro-3,5-dimethylphenoxy)propanoylamino]-4-(4-fluorophenyl)thiophene-3-carboxylate
CID 4083443
ethyl 4-(4-chlorophenyl)-2-[[4-[[4-(4-chlorophenyl)-3-ethoxycarbonylthiophen-2-yl]carbamoyl]benzoyl]amino]thiophene-3-carboxylate
CID 3550805

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)-4-(4-fluorophenyl)thiophene-3-carboxylate?
The IUPAC name of ethyl 2-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)-4-(4-fluorophenyl)thiophene-3-carboxylate (CID 2348572) is ethyl 2-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)-4-(4-fluorophenyl)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)-4-(4-fluorophenyl)thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)-4-(4-fluorophenyl)thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)c1cc2c(s1)CCC2.
What is the InChIKey of ethyl 2-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)-4-(4-fluorophenyl)thiophene-3-carboxylate?
The InChIKey is RRMBOSMTEPLHSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FNO3S2/c1-2-26-21(25)18-15(12-6-8-14(22)9-7-12)11-27-20(18)23-19(24)17-10-13-4-3-5-16(13)28-17/h6-11H,2-5H2,1H3,(H,23,24).
What are the key properties of ethyl 2-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)-4-(4-fluorophenyl)thiophene-3-carboxylate?
ethyl 2-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)-4-(4-fluorophenyl)thiophene-3-carboxylate has a molecular weight of 415.51 g/mol, XLogP of 5.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)-4-(4-fluorophenyl)thiophene-3-carboxylate is sourced from PubChem (CID 2348572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).