N-[3-(2-ethoxyphenyl)-1,2-oxazol-5-yl]-8-methyl-4-oxothieno[3,2-c]chromene-2-carboxamide

C24H18N2O5S — CID 20865626

IUPACN-[3-(2-ethoxyphenyl)-1,2-oxazol-5-yl]-8-methyl-4-oxothieno[3,2-c]chromene-2-carboxamide
SMILESCCOc1ccccc1-c1cc(NC(=O)c2cc3c(=O)oc4ccc(C)cc4c3s2)on1
InChIInChI=1S/C24H18N2O5S/c1-3-29-18-7-5-4-6-14(18)17-12-21(31-26-17)25-23(27)20-11-16-22(32-20)15-10-13(2)8-9-19(15)30-24(16)28/h4-12H,3H2,1-2H3,(H,25,27)
InChIKeyUKLWGRIVXVFEFZ-UHFFFAOYSA-N
MW446.48 g/mol
LogP5.62
Rot. Bonds5

About N-[3-(2-ethoxyphenyl)-1,2-oxazol-5-yl]-8-methyl-4-oxothieno[3,2-c]chromene-2-carboxamide

N-[3-(2-ethoxyphenyl)-1,2-oxazol-5-yl]-8-methyl-4-oxothieno[3,2-c]chromene-2-carboxamide (PubChem CID 20865626) has the molecular formula C24H18N2O5S and a molecular weight of 446.48 g/mol. Its IUPAC name is N-[3-(2-ethoxyphenyl)-1,2-oxazol-5-yl]-8-methyl-4-oxothieno[3,2-c]chromene-2-carboxamide.

Molecular Properties

Compound NameN-[3-(2-ethoxyphenyl)-1,2-oxazol-5-yl]-8-methyl-4-oxothieno[3,2-c]chromene-2-carboxamide
PubChem CID20865626
Molecular FormulaC24H18N2O5S
Molecular Weight446.48 g/mol
Exact Mass446.09
IUPAC NameN-[3-(2-ethoxyphenyl)-1,2-oxazol-5-yl]-8-methyl-4-oxothieno[3,2-c]chromene-2-carboxamide
SMILESCCOc1ccccc1-c1cc(NC(=O)c2cc3c(=O)oc4ccc(C)cc4c3s2)on1
InChIInChI=1S/C24H18N2O5S/c1-3-29-18-7-5-4-6-14(18)17-12-21(31-26-17)25-23(27)20-11-16-22(32-20)15-10-13(2)8-9-19(15)30-24(16)28/h4-12H,3H2,1-2H3,(H,25,27)
InChIKeyUKLWGRIVXVFEFZ-UHFFFAOYSA-N
XLogP5.62
TPSA94.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.48
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(2-ethoxyphenyl)-1,2-oxazol-5-yl]-8-methyl-4-oxothieno[3,2-c]chromene-2-carboxamide?
The IUPAC name of N-[3-(2-ethoxyphenyl)-1,2-oxazol-5-yl]-8-methyl-4-oxothieno[3,2-c]chromene-2-carboxamide (CID 20865626) is N-[3-(2-ethoxyphenyl)-1,2-oxazol-5-yl]-8-methyl-4-oxothieno[3,2-c]chromene-2-carboxamide.
What is the SMILES notation for N-[3-(2-ethoxyphenyl)-1,2-oxazol-5-yl]-8-methyl-4-oxothieno[3,2-c]chromene-2-carboxamide?
The canonical SMILES for N-[3-(2-ethoxyphenyl)-1,2-oxazol-5-yl]-8-methyl-4-oxothieno[3,2-c]chromene-2-carboxamide is CCOc1ccccc1-c1cc(NC(=O)c2cc3c(=O)oc4ccc(C)cc4c3s2)on1.
What is the InChIKey of N-[3-(2-ethoxyphenyl)-1,2-oxazol-5-yl]-8-methyl-4-oxothieno[3,2-c]chromene-2-carboxamide?
The InChIKey is UKLWGRIVXVFEFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N2O5S/c1-3-29-18-7-5-4-6-14(18)17-12-21(31-26-17)25-23(27)20-11-16-22(32-20)15-10-13(2)8-9-19(15)30-24(16)28/h4-12H,3H2,1-2H3,(H,25,27).
What are the key properties of N-[3-(2-ethoxyphenyl)-1,2-oxazol-5-yl]-8-methyl-4-oxothieno[3,2-c]chromene-2-carboxamide?
N-[3-(2-ethoxyphenyl)-1,2-oxazol-5-yl]-8-methyl-4-oxothieno[3,2-c]chromene-2-carboxamide has a molecular weight of 446.48 g/mol, XLogP of 5.62, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-ethoxyphenyl)-1,2-oxazol-5-yl]-8-methyl-4-oxothieno[3,2-c]chromene-2-carboxamide is sourced from PubChem (CID 20865626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).