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

C24H18N2O5S — CID 20865623

IUPACN-[3-(4-ethoxyphenyl)-1,2-oxazol-5-yl]-8-methyl-4-oxothieno[3,2-c]chromene-2-carboxamide
SMILESCCOc1ccc(-c2cc(NC(=O)c3cc4c(=O)oc5ccc(C)cc5c4s3)on2)cc1
InChIInChI=1S/C24H18N2O5S/c1-3-29-15-7-5-14(6-8-15)18-12-21(31-26-18)25-23(27)20-11-17-22(32-20)16-10-13(2)4-9-19(16)30-24(17)28/h4-12H,3H2,1-2H3,(H,25,27)
InChIKeySVRVCQFDZIBJMT-UHFFFAOYSA-N
MW446.48 g/mol
LogP5.62
Rot. Bonds5

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

N-[3-(4-ethoxyphenyl)-1,2-oxazol-5-yl]-8-methyl-4-oxothieno[3,2-c]chromene-2-carboxamide (PubChem CID 20865623) has the molecular formula C24H18N2O5S and a molecular weight of 446.48 g/mol. Its IUPAC name is N-[3-(4-ethoxyphenyl)-1,2-oxazol-5-yl]-8-methyl-4-oxothieno[3,2-c]chromene-2-carboxamide.

Molecular Properties

Compound NameN-[3-(4-ethoxyphenyl)-1,2-oxazol-5-yl]-8-methyl-4-oxothieno[3,2-c]chromene-2-carboxamide
PubChem CID20865623
Molecular FormulaC24H18N2O5S
Molecular Weight446.48 g/mol
Exact Mass446.09
IUPAC NameN-[3-(4-ethoxyphenyl)-1,2-oxazol-5-yl]-8-methyl-4-oxothieno[3,2-c]chromene-2-carboxamide
SMILESCCOc1ccc(-c2cc(NC(=O)c3cc4c(=O)oc5ccc(C)cc5c4s3)on2)cc1
InChIInChI=1S/C24H18N2O5S/c1-3-29-15-7-5-14(6-8-15)18-12-21(31-26-18)25-23(27)20-11-17-22(32-20)16-10-13(2)4-9-19(16)30-24(17)28/h4-12H,3H2,1-2H3,(H,25,27)
InChIKeySVRVCQFDZIBJMT-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-(4-ethoxyphenyl)-1,2-oxazol-5-yl]-8-methyl-4-oxothieno[3,2-c]chromene-2-carboxamide?
The IUPAC name of N-[3-(4-ethoxyphenyl)-1,2-oxazol-5-yl]-8-methyl-4-oxothieno[3,2-c]chromene-2-carboxamide (CID 20865623) is N-[3-(4-ethoxyphenyl)-1,2-oxazol-5-yl]-8-methyl-4-oxothieno[3,2-c]chromene-2-carboxamide.
What is the SMILES notation for N-[3-(4-ethoxyphenyl)-1,2-oxazol-5-yl]-8-methyl-4-oxothieno[3,2-c]chromene-2-carboxamide?
The canonical SMILES for N-[3-(4-ethoxyphenyl)-1,2-oxazol-5-yl]-8-methyl-4-oxothieno[3,2-c]chromene-2-carboxamide is CCOc1ccc(-c2cc(NC(=O)c3cc4c(=O)oc5ccc(C)cc5c4s3)on2)cc1.
What is the InChIKey of N-[3-(4-ethoxyphenyl)-1,2-oxazol-5-yl]-8-methyl-4-oxothieno[3,2-c]chromene-2-carboxamide?
The InChIKey is SVRVCQFDZIBJMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N2O5S/c1-3-29-15-7-5-14(6-8-15)18-12-21(31-26-18)25-23(27)20-11-17-22(32-20)16-10-13(2)4-9-19(16)30-24(17)28/h4-12H,3H2,1-2H3,(H,25,27).
What are the key properties of N-[3-(4-ethoxyphenyl)-1,2-oxazol-5-yl]-8-methyl-4-oxothieno[3,2-c]chromene-2-carboxamide?
N-[3-(4-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-(4-ethoxyphenyl)-1,2-oxazol-5-yl]-8-methyl-4-oxothieno[3,2-c]chromene-2-carboxamide is sourced from PubChem (CID 20865623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).