ethyl 3-methyl-5-[(3-oxobenzo[f]chromene-2-carbonyl)amino]thiophene-2-carboxylate

C22H17NO5S — CID 7126145

IUPACethyl 3-methyl-5-[(3-oxobenzo[f]chromene-2-carbonyl)amino]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2cc3c(ccc4ccccc43)oc2=O)cc1C
InChIInChI=1S/C22H17NO5S/c1-3-27-22(26)19-12(2)10-18(29-19)23-20(24)16-11-15-14-7-5-4-6-13(14)8-9-17(15)28-21(16)25/h4-11H,3H2,1-2H3,(H,23,24)
InChIKeyNWQPDLHKDWTTOT-UHFFFAOYSA-N
MW407.45 g/mol
LogP4.75
Rot. Bonds4

About ethyl 3-methyl-5-[(3-oxobenzo[f]chromene-2-carbonyl)amino]thiophene-2-carboxylate

ethyl 3-methyl-5-[(3-oxobenzo[f]chromene-2-carbonyl)amino]thiophene-2-carboxylate (PubChem CID 7126145) has the molecular formula C22H17NO5S and a molecular weight of 407.45 g/mol. Its IUPAC name is ethyl 3-methyl-5-[(3-oxobenzo[f]chromene-2-carbonyl)amino]thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-methyl-5-[(3-oxobenzo[f]chromene-2-carbonyl)amino]thiophene-2-carboxylate
PubChem CID7126145
Molecular FormulaC22H17NO5S
Molecular Weight407.45 g/mol
Exact Mass407.08
IUPAC Nameethyl 3-methyl-5-[(3-oxobenzo[f]chromene-2-carbonyl)amino]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2cc3c(ccc4ccccc43)oc2=O)cc1C
InChIInChI=1S/C22H17NO5S/c1-3-27-22(26)19-12(2)10-18(29-19)23-20(24)16-11-15-14-7-5-4-6-13(14)8-9-17(15)28-21(16)25/h4-11H,3H2,1-2H3,(H,23,24)
InChIKeyNWQPDLHKDWTTOT-UHFFFAOYSA-N
XLogP4.75
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-methyl-2-[(3-oxobenzo[f]chromene-2-carbonyl)amino]-4-phenylthiophene-3-carboxylate
CID 19132763
ethyl 5-nitro-2-[(3-oxobenzo[f]chromene-2-carbonyl)amino]thiophene-3-carboxylate
CID 23993794
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
N-(3,4-dimethylphenyl)-3-oxobenzo[f]chromene-2-carboxamide
CID 3316389
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 benzo[e][1]benzofuran-2-carboxylate
CID 738036
dimethyl 5-[(3-oxobenzo[f]chromene-2-carbonyl)amino]benzene-1,3-dicarboxylate
CID 6616120
N-(3-methyl-2-pyridinyl)-3-oxobenzo[f]chromene-2-carboxamide
CID 827865
3-oxo-N-(2-sulfanylphenyl)benzo[f]chromene-2-carboxamide
CID 878985
N-(5-methyl-1,2-oxazol-3-yl)-3-oxobenzo[f]chromene-2-carboxamide
CID 19154798
N-[3-(1,3-benzothiazol-2-yl)-4,5-dimethylthiophen-2-yl]-3-oxobenzo[f]chromene-2-carboxamide
CID 16874501

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-5-[(3-oxobenzo[f]chromene-2-carbonyl)amino]thiophene-2-carboxylate?
The IUPAC name of ethyl 3-methyl-5-[(3-oxobenzo[f]chromene-2-carbonyl)amino]thiophene-2-carboxylate (CID 7126145) is ethyl 3-methyl-5-[(3-oxobenzo[f]chromene-2-carbonyl)amino]thiophene-2-carboxylate.
What is the SMILES notation for ethyl 3-methyl-5-[(3-oxobenzo[f]chromene-2-carbonyl)amino]thiophene-2-carboxylate?
The canonical SMILES for ethyl 3-methyl-5-[(3-oxobenzo[f]chromene-2-carbonyl)amino]thiophene-2-carboxylate is CCOC(=O)c1sc(NC(=O)c2cc3c(ccc4ccccc43)oc2=O)cc1C.
What is the InChIKey of ethyl 3-methyl-5-[(3-oxobenzo[f]chromene-2-carbonyl)amino]thiophene-2-carboxylate?
The InChIKey is NWQPDLHKDWTTOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17NO5S/c1-3-27-22(26)19-12(2)10-18(29-19)23-20(24)16-11-15-14-7-5-4-6-13(14)8-9-17(15)28-21(16)25/h4-11H,3H2,1-2H3,(H,23,24).
What are the key properties of ethyl 3-methyl-5-[(3-oxobenzo[f]chromene-2-carbonyl)amino]thiophene-2-carboxylate?
ethyl 3-methyl-5-[(3-oxobenzo[f]chromene-2-carbonyl)amino]thiophene-2-carboxylate has a molecular weight of 407.45 g/mol, XLogP of 4.75, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-5-[(3-oxobenzo[f]chromene-2-carbonyl)amino]thiophene-2-carboxylate is sourced from PubChem (CID 7126145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).