ethyl 2-[(2-oxochromene-3-carbonyl)amino]-4-phenylthiophene-3-carboxylate

C23H17NO5S — CID 1051849

IUPACethyl 2-[(2-oxochromene-3-carbonyl)amino]-4-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)csc1NC(=O)c1cc2ccccc2oc1=O
InChIInChI=1S/C23H17NO5S/c1-2-28-23(27)19-17(14-8-4-3-5-9-14)13-30-21(19)24-20(25)16-12-15-10-6-7-11-18(15)29-22(16)26/h3-13H,2H2,1H3,(H,24,25)
InChIKeyOQBGSJSLIPPEBA-UHFFFAOYSA-N
MW419.46 g/mol
LogP4.95
Rot. Bonds5

About ethyl 2-[(2-oxochromene-3-carbonyl)amino]-4-phenylthiophene-3-carboxylate

ethyl 2-[(2-oxochromene-3-carbonyl)amino]-4-phenylthiophene-3-carboxylate (PubChem CID 1051849) has the molecular formula C23H17NO5S and a molecular weight of 419.46 g/mol. Its IUPAC name is ethyl 2-[(2-oxochromene-3-carbonyl)amino]-4-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(2-oxochromene-3-carbonyl)amino]-4-phenylthiophene-3-carboxylate
PubChem CID1051849
Molecular FormulaC23H17NO5S
Molecular Weight419.46 g/mol
Exact Mass419.08
IUPAC Nameethyl 2-[(2-oxochromene-3-carbonyl)amino]-4-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)csc1NC(=O)c1cc2ccccc2oc1=O
InChIInChI=1S/C23H17NO5S/c1-2-28-23(27)19-17(14-8-4-3-5-9-14)13-30-21(19)24-20(25)16-12-15-10-6-7-11-18(15)29-22(16)26/h3-13H,2H2,1H3,(H,24,25)
InChIKeyOQBGSJSLIPPEBA-UHFFFAOYSA-N
XLogP4.95
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 54.95
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'}

Analyze ethyl 2-[(2-oxochromene-3-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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-oxochromene-3-carbonyl)amino]-4-phenylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(2-oxochromene-3-carbonyl)amino]-4-phenylthiophene-3-carboxylate (CID 1051849) is ethyl 2-[(2-oxochromene-3-carbonyl)amino]-4-phenylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(2-oxochromene-3-carbonyl)amino]-4-phenylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(2-oxochromene-3-carbonyl)amino]-4-phenylthiophene-3-carboxylate is CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)c1cc2ccccc2oc1=O.
What is the InChIKey of ethyl 2-[(2-oxochromene-3-carbonyl)amino]-4-phenylthiophene-3-carboxylate?
The InChIKey is OQBGSJSLIPPEBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17NO5S/c1-2-28-23(27)19-17(14-8-4-3-5-9-14)13-30-21(19)24-20(25)16-12-15-10-6-7-11-18(15)29-22(16)26/h3-13H,2H2,1H3,(H,24,25).
What are the key properties of ethyl 2-[(2-oxochromene-3-carbonyl)amino]-4-phenylthiophene-3-carboxylate?
ethyl 2-[(2-oxochromene-3-carbonyl)amino]-4-phenylthiophene-3-carboxylate has a molecular weight of 419.46 g/mol, XLogP of 4.95, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-oxochromene-3-carbonyl)amino]-4-phenylthiophene-3-carboxylate is sourced from PubChem (CID 1051849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).