ethyl 2-[(3-oxobenzo[f]chromene-2-carbonyl)amino]-4-phenylthiophene-3-carboxylate

C27H19NO5S — CID 19132762

IUPACethyl 2-[(3-oxobenzo[f]chromene-2-carbonyl)amino]-4-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)csc1NC(=O)c1cc2c(ccc3ccccc32)oc1=O
InChIInChI=1S/C27H19NO5S/c1-2-32-27(31)23-21(16-8-4-3-5-9-16)15-34-25(23)28-24(29)20-14-19-18-11-7-6-10-17(18)12-13-22(19)33-26(20)30/h3-15H,2H2,1H3,(H,28,29)
InChIKeyZFZKSRNHNODZEV-UHFFFAOYSA-N
MW469.52 g/mol
LogP6.10
Rot. Bonds5

About ethyl 2-[(3-oxobenzo[f]chromene-2-carbonyl)amino]-4-phenylthiophene-3-carboxylate

ethyl 2-[(3-oxobenzo[f]chromene-2-carbonyl)amino]-4-phenylthiophene-3-carboxylate (PubChem CID 19132762) has the molecular formula C27H19NO5S and a molecular weight of 469.52 g/mol. Its IUPAC name is ethyl 2-[(3-oxobenzo[f]chromene-2-carbonyl)amino]-4-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(3-oxobenzo[f]chromene-2-carbonyl)amino]-4-phenylthiophene-3-carboxylate
PubChem CID19132762
Molecular FormulaC27H19NO5S
Molecular Weight469.52 g/mol
Exact Mass469.10
IUPAC Nameethyl 2-[(3-oxobenzo[f]chromene-2-carbonyl)amino]-4-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)csc1NC(=O)c1cc2c(ccc3ccccc32)oc1=O
InChIInChI=1S/C27H19NO5S/c1-2-32-27(31)23-21(16-8-4-3-5-9-16)15-34-25(23)28-24(29)20-14-19-18-11-7-6-10-17(18)12-13-22(19)33-26(20)30/h3-15H,2H2,1H3,(H,28,29)
InChIKeyZFZKSRNHNODZEV-UHFFFAOYSA-N
XLogP6.10
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.52
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze ethyl 2-[(3-oxobenzo[f]chromene-2-carbonyl)amino]-4-phenylthiophene-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 5-methyl-2-[(3-oxobenzo[f]chromene-2-carbonyl)amino]-4-phenylthiophene-3-carboxylate
CID 19132763
ethyl 4-(4-bromophenyl)-2-[(3-iminobenzo[f]chromene-2-carbonyl)amino]thiophene-3-carboxylate
CID 19289158
ethyl 2-[(2-oxochromene-3-carbonyl)amino]-4-thiophen-2-ylthiophene-3-carboxylate
CID 2927308
ethyl 2-[(6-methoxy-4-oxochromene-2-carbonyl)amino]-4-phenylthiophene-3-carboxylate
CID 16649000
ethyl 5-nitro-2-[(3-oxobenzo[f]chromene-2-carbonyl)amino]thiophene-3-carboxylate
CID 23993794
ethyl 2-[[2-methyl-5-(4-methylphenyl)furan-3-carbonyl]amino]-4-phenylthiophene-3-carboxylate
CID 16650765
ethyl 3-methyl-5-[(3-oxobenzo[f]chromene-2-carbonyl)amino]thiophene-2-carboxylate
CID 7126145
ethyl 6-methyl-2-[(3-oxobenzo[f]chromene-2-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 4577197
ethyl 2-[[2-(3,4-dimethylphenyl)quinoline-4-carbonyl]amino]-4-phenylthiophene-3-carboxylate
CID 3476447
3-oxo-N-(4-phenyl-1,3-thiazol-2-yl)benzo[f]chromene-2-carboxamide
CID 3953765
ethyl 2-(ethylcarbamoylamino)-4-phenylthiophene-3-carboxylate
CID 19850799
ethyl 2-[[2-(3,4-dichlorophenyl)quinoline-4-carbonyl]amino]-4-phenylthiophene-3-carboxylate
CID 4172264

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-oxobenzo[f]chromene-2-carbonyl)amino]-4-phenylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(3-oxobenzo[f]chromene-2-carbonyl)amino]-4-phenylthiophene-3-carboxylate (CID 19132762) is ethyl 2-[(3-oxobenzo[f]chromene-2-carbonyl)amino]-4-phenylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(3-oxobenzo[f]chromene-2-carbonyl)amino]-4-phenylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(3-oxobenzo[f]chromene-2-carbonyl)amino]-4-phenylthiophene-3-carboxylate is CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)c1cc2c(ccc3ccccc32)oc1=O.
What is the InChIKey of ethyl 2-[(3-oxobenzo[f]chromene-2-carbonyl)amino]-4-phenylthiophene-3-carboxylate?
The InChIKey is ZFZKSRNHNODZEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19NO5S/c1-2-32-27(31)23-21(16-8-4-3-5-9-16)15-34-25(23)28-24(29)20-14-19-18-11-7-6-10-17(18)12-13-22(19)33-26(20)30/h3-15H,2H2,1H3,(H,28,29).
What are the key properties of ethyl 2-[(3-oxobenzo[f]chromene-2-carbonyl)amino]-4-phenylthiophene-3-carboxylate?
ethyl 2-[(3-oxobenzo[f]chromene-2-carbonyl)amino]-4-phenylthiophene-3-carboxylate has a molecular weight of 469.52 g/mol, XLogP of 6.10, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-oxobenzo[f]chromene-2-carbonyl)amino]-4-phenylthiophene-3-carboxylate is sourced from PubChem (CID 19132762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).