ethyl 4-(4-fluorophenyl)-2-[[2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetyl]amino]thiophene-3-carboxylate

C27H22FNO6S — CID 19204671

IUPACethyl 4-(4-fluorophenyl)-2-[[2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)COc1ccc2c3c(c(=O)oc2c1)CCC3
InChIInChI=1S/C27H22FNO6S/c1-2-33-27(32)24-21(15-6-8-16(28)9-7-15)14-36-25(24)29-23(30)13-34-17-10-11-19-18-4-3-5-20(18)26(31)35-22(19)12-17/h6-12,14H,2-5,13H2,1H3,(H,29,30)
InChIKeyWKKPAHZJQAEIAG-UHFFFAOYSA-N
MW507.54 g/mol
LogP5.34
Rot. Bonds7

About ethyl 4-(4-fluorophenyl)-2-[[2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetyl]amino]thiophene-3-carboxylate

ethyl 4-(4-fluorophenyl)-2-[[2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetyl]amino]thiophene-3-carboxylate (PubChem CID 19204671) has the molecular formula C27H22FNO6S and a molecular weight of 507.54 g/mol. Its IUPAC name is ethyl 4-(4-fluorophenyl)-2-[[2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-fluorophenyl)-2-[[2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetyl]amino]thiophene-3-carboxylate
PubChem CID19204671
Molecular FormulaC27H22FNO6S
Molecular Weight507.54 g/mol
Exact Mass507.12
IUPAC Nameethyl 4-(4-fluorophenyl)-2-[[2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)COc1ccc2c3c(c(=O)oc2c1)CCC3
InChIInChI=1S/C27H22FNO6S/c1-2-33-27(32)24-21(15-6-8-16(28)9-7-15)14-36-25(24)29-23(30)13-34-17-10-11-19-18-4-3-5-20(18)26(31)35-22(19)12-17/h6-12,14H,2-5,13H2,1H3,(H,29,30)
InChIKeyWKKPAHZJQAEIAG-UHFFFAOYSA-N
XLogP5.34
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.54
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 4-(4-fluorophenyl)-2-[[2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetyl]amino]thiophene-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

N-(5-fluoro-2-methylphenyl)-2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetamide
CID 7774634
methyl 2-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 19204802
ethyl 2-[[2-[3-(4-chlorophenyl)-4-oxochromen-7-yl]oxyacetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 23989788
ethyl 2-[[2-(3,4-dimethylphenoxy)acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 5096008
[2-[[3-ethoxycarbonyl-4-(4-fluorophenyl)thiophen-2-yl]amino]-2-oxoethyl]-[[(2R)-oxolan-2-yl]methyl]azanium
CID 2098851
ethyl 2-[[2-(3-methyl-4-nitrophenoxy)acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 1406919
ethyl 2-[[2-(4-ethylphenoxy)acetyl]amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate
CID 28693540
ethyl 2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetate
CID 2055070
methyl 4-(4-fluorophenyl)-2-[(2-naphthalen-2-yloxyacetyl)amino]thiophene-3-carboxylate
CID 3596929
ethyl 4-(4-fluorophenyl)-2-[[(2R)-oxolane-2-carbonyl]amino]thiophene-3-carboxylate
CID 1072714
N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetamide
CID 19204661
ethyl 4-(4-fluorophenyl)-2-[4-(3-methyl-4-propan-2-ylphenoxy)butanoylamino]thiophene-3-carboxylate
CID 2072403

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-fluorophenyl)-2-[[2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetyl]amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4-(4-fluorophenyl)-2-[[2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetyl]amino]thiophene-3-carboxylate (CID 19204671) is ethyl 4-(4-fluorophenyl)-2-[[2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-(4-fluorophenyl)-2-[[2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4-(4-fluorophenyl)-2-[[2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetyl]amino]thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)COc1ccc2c3c(c(=O)oc2c1)CCC3.
What is the InChIKey of ethyl 4-(4-fluorophenyl)-2-[[2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetyl]amino]thiophene-3-carboxylate?
The InChIKey is WKKPAHZJQAEIAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FNO6S/c1-2-33-27(32)24-21(15-6-8-16(28)9-7-15)14-36-25(24)29-23(30)13-34-17-10-11-19-18-4-3-5-20(18)26(31)35-22(19)12-17/h6-12,14H,2-5,13H2,1H3,(H,29,30).
What are the key properties of ethyl 4-(4-fluorophenyl)-2-[[2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetyl]amino]thiophene-3-carboxylate?
ethyl 4-(4-fluorophenyl)-2-[[2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetyl]amino]thiophene-3-carboxylate has a molecular weight of 507.54 g/mol, XLogP of 5.34, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-fluorophenyl)-2-[[2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 19204671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).