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

C21H15NO5S2 — CID 2927308

IUPACethyl 2-[(2-oxochromene-3-carbonyl)amino]-4-thiophen-2-ylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2cccs2)csc1NC(=O)c1cc2ccccc2oc1=O
InChIInChI=1S/C21H15NO5S2/c1-2-26-21(25)17-14(16-8-5-9-28-16)11-29-19(17)22-18(23)13-10-12-6-3-4-7-15(12)27-20(13)24/h3-11H,2H2,1H3,(H,22,23)
InChIKeySHWVNIVYYKKYAI-UHFFFAOYSA-N
MW425.49 g/mol
LogP5.01
Rot. Bonds5

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

ethyl 2-[(2-oxochromene-3-carbonyl)amino]-4-thiophen-2-ylthiophene-3-carboxylate (PubChem CID 2927308) has the molecular formula C21H15NO5S2 and a molecular weight of 425.49 g/mol. Its IUPAC name is ethyl 2-[(2-oxochromene-3-carbonyl)amino]-4-thiophen-2-ylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(2-oxochromene-3-carbonyl)amino]-4-thiophen-2-ylthiophene-3-carboxylate
PubChem CID2927308
Molecular FormulaC21H15NO5S2
Molecular Weight425.49 g/mol
Exact Mass425.04
IUPAC Nameethyl 2-[(2-oxochromene-3-carbonyl)amino]-4-thiophen-2-ylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2cccs2)csc1NC(=O)c1cc2ccccc2oc1=O
InChIInChI=1S/C21H15NO5S2/c1-2-26-21(25)17-14(16-8-5-9-28-16)11-29-19(17)22-18(23)13-10-12-6-3-4-7-15(12)27-20(13)24/h3-11H,2H2,1H3,(H,22,23)
InChIKeySHWVNIVYYKKYAI-UHFFFAOYSA-N
XLogP5.01
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.49
LogP ≤ 55.01
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 2-[(2-oxochromene-3-carbonyl)amino]-4-thiophen-2-ylthiophene-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

methyl 2-[(2-oxochromene-3-carbonyl)amino]-4-thiophen-2-ylthiophene-3-carboxylate
CID 9124252
ethyl 2-[(3-oxobenzo[f]chromene-2-carbonyl)amino]-4-phenylthiophene-3-carboxylate
CID 19132762
diethyl 3-methyl-5-[(2-oxochromene-3-carbonyl)amino]thiophene-2,4-dicarboxylate
CID 599310
4-O-ethyl 2-O-propan-2-yl 3-methyl-5-[(2-oxochromene-3-carbonyl)amino]thiophene-2,4-dicarboxylate
CID 1188253
ethyl 4-(2-chlorophenyl)-2-[(8-methoxy-2-oxochromene-3-carbonyl)amino]thiophene-3-carboxylate
CID 2168788
ethyl 2-(1-benzofuran-2-carbonylamino)thiophene-3-carboxylate
CID 8718221
ethyl 4-thiophen-2-yl-2-[(2,2,2-trifluoroacetyl)amino]thiophene-3-carboxylate
CID 895440
ethyl 2-(1,3-thiazole-4-carbonylamino)-4-thiophen-2-ylthiophene-3-carboxylate
CID 84560643
methyl 2-[(2-oxochromene-3-carbonyl)amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate
CID 19227436
ethyl 2-(4-aminobutanoylamino)-4-thiophen-2-ylthiophene-3-carboxylate
CID 82034031
ethyl 4-phenyl-2-[(5-thiophen-2-yl-1,2-oxazole-3-carbonyl)amino]thiophene-3-carboxylate
CID 17253080
ethyl 2-[[2-(2-ethoxyphenoxy)acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate
CID 167902497

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-oxochromene-3-carbonyl)amino]-4-thiophen-2-ylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(2-oxochromene-3-carbonyl)amino]-4-thiophen-2-ylthiophene-3-carboxylate (CID 2927308) is ethyl 2-[(2-oxochromene-3-carbonyl)amino]-4-thiophen-2-ylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(2-oxochromene-3-carbonyl)amino]-4-thiophen-2-ylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(2-oxochromene-3-carbonyl)amino]-4-thiophen-2-ylthiophene-3-carboxylate is CCOC(=O)c1c(-c2cccs2)csc1NC(=O)c1cc2ccccc2oc1=O.
What is the InChIKey of ethyl 2-[(2-oxochromene-3-carbonyl)amino]-4-thiophen-2-ylthiophene-3-carboxylate?
The InChIKey is SHWVNIVYYKKYAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15NO5S2/c1-2-26-21(25)17-14(16-8-5-9-28-16)11-29-19(17)22-18(23)13-10-12-6-3-4-7-15(12)27-20(13)24/h3-11H,2H2,1H3,(H,22,23).
What are the key properties of ethyl 2-[(2-oxochromene-3-carbonyl)amino]-4-thiophen-2-ylthiophene-3-carboxylate?
ethyl 2-[(2-oxochromene-3-carbonyl)amino]-4-thiophen-2-ylthiophene-3-carboxylate has a molecular weight of 425.49 g/mol, XLogP of 5.01, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-oxochromene-3-carbonyl)amino]-4-thiophen-2-ylthiophene-3-carboxylate is sourced from PubChem (CID 2927308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).