(3-oxobenzo[f]chromen-1-yl)methyl 2-(thiophene-2-carbonylamino)acetate

C21H15NO5S — CID 7807973

IUPAC(3-oxobenzo[f]chromen-1-yl)methyl 2-(thiophene-2-carbonylamino)acetate
SMILESO=C(CNC(=O)c1cccs1)OCc1cc(=O)oc2ccc3ccccc3c12
InChIInChI=1S/C21H15NO5S/c23-18-10-14(12-26-19(24)11-22-21(25)17-6-3-9-28-17)20-15-5-2-1-4-13(15)7-8-16(20)27-18/h1-10H,11-12H2,(H,22,25)
InChIKeyLPRMSBPOAJFYQL-UHFFFAOYSA-N
MW393.42 g/mol
LogP3.48
Rot. Bonds5

About (3-oxobenzo[f]chromen-1-yl)methyl 2-(thiophene-2-carbonylamino)acetate

(3-oxobenzo[f]chromen-1-yl)methyl 2-(thiophene-2-carbonylamino)acetate (PubChem CID 7807973) has the molecular formula C21H15NO5S and a molecular weight of 393.42 g/mol. Its IUPAC name is (3-oxobenzo[f]chromen-1-yl)methyl 2-(thiophene-2-carbonylamino)acetate.

Molecular Properties

Compound Name(3-oxobenzo[f]chromen-1-yl)methyl 2-(thiophene-2-carbonylamino)acetate
PubChem CID7807973
Molecular FormulaC21H15NO5S
Molecular Weight393.42 g/mol
Exact Mass393.07
IUPAC Name(3-oxobenzo[f]chromen-1-yl)methyl 2-(thiophene-2-carbonylamino)acetate
SMILESO=C(CNC(=O)c1cccs1)OCc1cc(=O)oc2ccc3ccccc3c12
InChIInChI=1S/C21H15NO5S/c23-18-10-14(12-26-19(24)11-22-21(25)17-6-3-9-28-17)20-15-5-2-1-4-13(15)7-8-16(20)27-18/h1-10H,11-12H2,(H,22,25)
InChIKeyLPRMSBPOAJFYQL-UHFFFAOYSA-N
XLogP3.48
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 53.48
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

naphthalen-1-ylmethyl 2-(thiophene-2-carbonylamino)acetate
CID 926068
(3-oxobenzo[f]chromen-1-yl)methyl 2-(thiophen-2-ylmethylsulfanyl)acetate
CID 8506043
naphthalen-1-ylmethyl 2-[[2-(thiophene-2-carbonylamino)acetyl]amino]acetate
CID 3158543
(3-oxobenzo[f]chromen-1-yl)methyl 2-thiophen-3-ylacetate
CID 2550404
(3-oxobenzo[f]chromen-1-yl)methyl 3-cyclohexylpropanoate
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CID 31593603
(3-oxobenzo[f]chromen-1-yl)methyl 2-(3,4,5-trimethoxyphenyl)acetate
CID 4312941
(3-oxobenzo[f]chromen-1-yl)methyl 4-methylbenzoate
CID 2628394
(3-oxobenzo[f]chromen-1-yl)methyl 4-ethylbenzoate
CID 4985700
(3-oxobenzo[f]chromen-1-yl)methyl 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 7954620
(3-oxobenzo[f]chromen-1-yl)methyl 4-acetamidobenzoate
CID 4802726
(3-oxobenzo[f]chromen-1-yl)methyl 2-(4-benzoylphenoxy)acetate
CID 3905172

Frequently Asked Questions

What is the IUPAC name of (3-oxobenzo[f]chromen-1-yl)methyl 2-(thiophene-2-carbonylamino)acetate?
The IUPAC name of (3-oxobenzo[f]chromen-1-yl)methyl 2-(thiophene-2-carbonylamino)acetate (CID 7807973) is (3-oxobenzo[f]chromen-1-yl)methyl 2-(thiophene-2-carbonylamino)acetate.
What is the SMILES notation for (3-oxobenzo[f]chromen-1-yl)methyl 2-(thiophene-2-carbonylamino)acetate?
The canonical SMILES for (3-oxobenzo[f]chromen-1-yl)methyl 2-(thiophene-2-carbonylamino)acetate is O=C(CNC(=O)c1cccs1)OCc1cc(=O)oc2ccc3ccccc3c12.
What is the InChIKey of (3-oxobenzo[f]chromen-1-yl)methyl 2-(thiophene-2-carbonylamino)acetate?
The InChIKey is LPRMSBPOAJFYQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15NO5S/c23-18-10-14(12-26-19(24)11-22-21(25)17-6-3-9-28-17)20-15-5-2-1-4-13(15)7-8-16(20)27-18/h1-10H,11-12H2,(H,22,25).
What are the key properties of (3-oxobenzo[f]chromen-1-yl)methyl 2-(thiophene-2-carbonylamino)acetate?
(3-oxobenzo[f]chromen-1-yl)methyl 2-(thiophene-2-carbonylamino)acetate has a molecular weight of 393.42 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-oxobenzo[f]chromen-1-yl)methyl 2-(thiophene-2-carbonylamino)acetate is sourced from PubChem (CID 7807973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).