[3-(furan-2-ylmethylcarbamoyl)-2-oxochromen-7-yl] thiophene-2-carboxylate

C20H13NO6S — CID 19185223

IUPAC[3-(furan-2-ylmethylcarbamoyl)-2-oxochromen-7-yl] thiophene-2-carboxylate
SMILESO=C(Oc1ccc2cc(C(=O)NCc3ccco3)c(=O)oc2c1)c1cccs1
InChIInChI=1S/C20H13NO6S/c22-18(21-11-14-3-1-7-25-14)15-9-12-5-6-13(10-16(12)27-19(15)23)26-20(24)17-4-2-8-28-17/h1-10H,11H2,(H,21,22)
InChIKeyMYWKWZJDUNAMIK-UHFFFAOYSA-N
MW395.39 g/mol
LogP3.60
Rot. Bonds5

About [3-(furan-2-ylmethylcarbamoyl)-2-oxochromen-7-yl] thiophene-2-carboxylate

[3-(furan-2-ylmethylcarbamoyl)-2-oxochromen-7-yl] thiophene-2-carboxylate (PubChem CID 19185223) has the molecular formula C20H13NO6S and a molecular weight of 395.39 g/mol. Its IUPAC name is [3-(furan-2-ylmethylcarbamoyl)-2-oxochromen-7-yl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[3-(furan-2-ylmethylcarbamoyl)-2-oxochromen-7-yl] thiophene-2-carboxylate
PubChem CID19185223
Molecular FormulaC20H13NO6S
Molecular Weight395.39 g/mol
Exact Mass395.05
IUPAC Name[3-(furan-2-ylmethylcarbamoyl)-2-oxochromen-7-yl] thiophene-2-carboxylate
SMILESO=C(Oc1ccc2cc(C(=O)NCc3ccco3)c(=O)oc2c1)c1cccs1
InChIInChI=1S/C20H13NO6S/c22-18(21-11-14-3-1-7-25-14)15-9-12-5-6-13(10-16(12)27-19(15)23)26-20(24)17-4-2-8-28-17/h1-10H,11H2,(H,21,22)
InChIKeyMYWKWZJDUNAMIK-UHFFFAOYSA-N
XLogP3.60
TPSA98.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.39
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[3-(furan-2-ylmethylcarbamoyl)-2-oxochromen-7-yl] 2,2-dimethylpropanoate
CID 19182034
7-ethoxy-N-(furan-2-ylmethyl)-2-oxochromene-3-carboxamide
CID 5262910
N-(furan-2-ylmethyl)-2-oxo-7-propoxychromene-3-carboxamide
CID 5263602
[3-(furan-2-ylmethylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 19182022
[3-(furan-2-ylmethylcarbamoyl)-2-oxochromen-7-yl] 2-(2,5-dichlorophenoxy)acetate
CID 19180660
[3-(furan-2-ylmethylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoate
CID 19185233
[3-(ethylcarbamoyl)-2-oxochromen-7-yl] benzoate
CID 19185797
[3-(furan-2-ylmethylcarbamoyl)-2-oxochromen-7-yl] (E)-3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoate
CID 19185243
[2-oxo-3-(propylcarbamoyl)chromen-7-yl] benzoate
CID 19185805
N-[2-(furan-2-yl)ethyl]-2-oxochromene-3-carboxamide
CID 110745473
[3-(2-methoxyethylcarbamoyl)-2-oxochromen-7-yl] benzoate
CID 19185803
2-oxo-N-[[5-(thiophene-2-carbonyl)thiophen-2-yl]methyl]chromene-3-carboxamide
CID 121131705

Frequently Asked Questions

What is the IUPAC name of [3-(furan-2-ylmethylcarbamoyl)-2-oxochromen-7-yl] thiophene-2-carboxylate?
The IUPAC name of [3-(furan-2-ylmethylcarbamoyl)-2-oxochromen-7-yl] thiophene-2-carboxylate (CID 19185223) is [3-(furan-2-ylmethylcarbamoyl)-2-oxochromen-7-yl] thiophene-2-carboxylate.
What is the SMILES notation for [3-(furan-2-ylmethylcarbamoyl)-2-oxochromen-7-yl] thiophene-2-carboxylate?
The canonical SMILES for [3-(furan-2-ylmethylcarbamoyl)-2-oxochromen-7-yl] thiophene-2-carboxylate is O=C(Oc1ccc2cc(C(=O)NCc3ccco3)c(=O)oc2c1)c1cccs1.
What is the InChIKey of [3-(furan-2-ylmethylcarbamoyl)-2-oxochromen-7-yl] thiophene-2-carboxylate?
The InChIKey is MYWKWZJDUNAMIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13NO6S/c22-18(21-11-14-3-1-7-25-14)15-9-12-5-6-13(10-16(12)27-19(15)23)26-20(24)17-4-2-8-28-17/h1-10H,11H2,(H,21,22).
What are the key properties of [3-(furan-2-ylmethylcarbamoyl)-2-oxochromen-7-yl] thiophene-2-carboxylate?
[3-(furan-2-ylmethylcarbamoyl)-2-oxochromen-7-yl] thiophene-2-carboxylate has a molecular weight of 395.39 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(furan-2-ylmethylcarbamoyl)-2-oxochromen-7-yl] thiophene-2-carboxylate is sourced from PubChem (CID 19185223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).