ethyl 4-(2-chlorophenyl)-2-[(8-methoxy-2-oxochromene-3-carbonyl)amino]thiophene-3-carboxylate

C24H18ClNO6S — CID 2168788

IUPACethyl 4-(2-chlorophenyl)-2-[(8-methoxy-2-oxochromene-3-carbonyl)amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2Cl)csc1NC(=O)c1cc2cccc(OC)c2oc1=O
InChIInChI=1S/C24H18ClNO6S/c1-3-31-24(29)19-16(14-8-4-5-9-17(14)25)12-33-22(19)26-21(27)15-11-13-7-6-10-18(30-2)20(13)32-23(15)28/h4-12H,3H2,1-2H3,(H,26,27)
InChIKeyADYLUJUAFWCHMW-UHFFFAOYSA-N
MW483.93 g/mol
LogP5.61
Rot. Bonds6

About ethyl 4-(2-chlorophenyl)-2-[(8-methoxy-2-oxochromene-3-carbonyl)amino]thiophene-3-carboxylate

ethyl 4-(2-chlorophenyl)-2-[(8-methoxy-2-oxochromene-3-carbonyl)amino]thiophene-3-carboxylate (PubChem CID 2168788) has the molecular formula C24H18ClNO6S and a molecular weight of 483.93 g/mol. Its IUPAC name is ethyl 4-(2-chlorophenyl)-2-[(8-methoxy-2-oxochromene-3-carbonyl)amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-chlorophenyl)-2-[(8-methoxy-2-oxochromene-3-carbonyl)amino]thiophene-3-carboxylate
PubChem CID2168788
Molecular FormulaC24H18ClNO6S
Molecular Weight483.93 g/mol
Exact Mass483.05
IUPAC Nameethyl 4-(2-chlorophenyl)-2-[(8-methoxy-2-oxochromene-3-carbonyl)amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2Cl)csc1NC(=O)c1cc2cccc(OC)c2oc1=O
InChIInChI=1S/C24H18ClNO6S/c1-3-31-24(29)19-16(14-8-4-5-9-17(14)25)12-33-22(19)26-21(27)15-11-13-7-6-10-18(30-2)20(13)32-23(15)28/h4-12H,3H2,1-2H3,(H,26,27)
InChIKeyADYLUJUAFWCHMW-UHFFFAOYSA-N
XLogP5.61
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.93
LogP ≤ 55.61
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'}

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Related Compounds

ethyl 2-acetamido-4-(2-chlorophenyl)thiophene-3-carboxylate
CID 2354399
ethyl (3S)-3-(2-chlorophenyl)-3-[(8-methoxy-2-oxochromene-3-carbonyl)amino]propanoate
CID 2139759
ethyl 2-[(2-oxochromene-3-carbonyl)amino]-4-thiophen-2-ylthiophene-3-carboxylate
CID 2927308
ethyl 4-(2,4-dimethylphenyl)-2-[(2-methoxybenzoyl)amino]thiophene-3-carboxylate
CID 19210864
ethyl 4-(2-chlorophenyl)-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxylate
CID 18231326
ethyl 2-[(3-oxobenzo[f]chromene-2-carbonyl)amino]-4-phenylthiophene-3-carboxylate
CID 19132762
N-(2,6-diethylphenyl)-8-methoxy-2-oxochromene-3-carboxamide
CID 7470756
N-(2-ethylphenyl)-8-methoxy-2-oxochromene-3-carboxamide
CID 708002
methyl 4-(2-chlorophenyl)-2-[(2-ethoxynaphthalene-1-carbonyl)amino]thiophene-3-carboxylate
CID 3552609
ethyl 2-[[2-(2-chlorophenyl)quinoline-4-carbonyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 3366464
ethyl 2-[(2-chlorobenzoyl)amino]-4-methylthiophene-3-carboxylate
CID 2807643
ethyl 4-(2,4-dimethylphenyl)-2-(naphthalene-1-carbonylamino)thiophene-3-carboxylate
CID 19220319

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-chlorophenyl)-2-[(8-methoxy-2-oxochromene-3-carbonyl)amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4-(2-chlorophenyl)-2-[(8-methoxy-2-oxochromene-3-carbonyl)amino]thiophene-3-carboxylate (CID 2168788) is ethyl 4-(2-chlorophenyl)-2-[(8-methoxy-2-oxochromene-3-carbonyl)amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-(2-chlorophenyl)-2-[(8-methoxy-2-oxochromene-3-carbonyl)amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4-(2-chlorophenyl)-2-[(8-methoxy-2-oxochromene-3-carbonyl)amino]thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccccc2Cl)csc1NC(=O)c1cc2cccc(OC)c2oc1=O.
What is the InChIKey of ethyl 4-(2-chlorophenyl)-2-[(8-methoxy-2-oxochromene-3-carbonyl)amino]thiophene-3-carboxylate?
The InChIKey is ADYLUJUAFWCHMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClNO6S/c1-3-31-24(29)19-16(14-8-4-5-9-17(14)25)12-33-22(19)26-21(27)15-11-13-7-6-10-18(30-2)20(13)32-23(15)28/h4-12H,3H2,1-2H3,(H,26,27).
What are the key properties of ethyl 4-(2-chlorophenyl)-2-[(8-methoxy-2-oxochromene-3-carbonyl)amino]thiophene-3-carboxylate?
ethyl 4-(2-chlorophenyl)-2-[(8-methoxy-2-oxochromene-3-carbonyl)amino]thiophene-3-carboxylate has a molecular weight of 483.93 g/mol, XLogP of 5.61, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-chlorophenyl)-2-[(8-methoxy-2-oxochromene-3-carbonyl)amino]thiophene-3-carboxylate is sourced from PubChem (CID 2168788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).