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

C26H22N2O6S — CID 20865624

IUPACN-[3-(3,4-diethoxyphenyl)-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)cc1OCC
InChIInChI=1S/C26H22N2O6S/c1-4-31-20-9-7-15(11-21(20)32-5-2)18-13-23(34-28-18)27-25(29)22-12-17-24(35-22)16-10-14(3)6-8-19(16)33-26(17)30/h6-13H,4-5H2,1-3H3,(H,27,29)
InChIKeySCYAXHWHJRHOBE-UHFFFAOYSA-N
MW490.54 g/mol
LogP6.02
Rot. Bonds7

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

N-[3-(3,4-diethoxyphenyl)-1,2-oxazol-5-yl]-8-methyl-4-oxothieno[3,2-c]chromene-2-carboxamide (PubChem CID 20865624) has the molecular formula C26H22N2O6S and a molecular weight of 490.54 g/mol. Its IUPAC name is N-[3-(3,4-diethoxyphenyl)-1,2-oxazol-5-yl]-8-methyl-4-oxothieno[3,2-c]chromene-2-carboxamide.

Molecular Properties

Compound NameN-[3-(3,4-diethoxyphenyl)-1,2-oxazol-5-yl]-8-methyl-4-oxothieno[3,2-c]chromene-2-carboxamide
PubChem CID20865624
Molecular FormulaC26H22N2O6S
Molecular Weight490.54 g/mol
Exact Mass490.12
IUPAC NameN-[3-(3,4-diethoxyphenyl)-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)cc1OCC
InChIInChI=1S/C26H22N2O6S/c1-4-31-20-9-7-15(11-21(20)32-5-2)18-13-23(34-28-18)27-25(29)22-12-17-24(35-22)16-10-14(3)6-8-19(16)33-26(17)30/h6-13H,4-5H2,1-3H3,(H,27,29)
InChIKeySCYAXHWHJRHOBE-UHFFFAOYSA-N
XLogP6.02
TPSA103.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.54
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(3,4-diethoxyphenyl)-1,2-oxazol-5-yl]-8-methyl-4-oxothieno[3,2-c]chromene-2-carboxamide?
The IUPAC name of N-[3-(3,4-diethoxyphenyl)-1,2-oxazol-5-yl]-8-methyl-4-oxothieno[3,2-c]chromene-2-carboxamide (CID 20865624) is N-[3-(3,4-diethoxyphenyl)-1,2-oxazol-5-yl]-8-methyl-4-oxothieno[3,2-c]chromene-2-carboxamide.
What is the SMILES notation for N-[3-(3,4-diethoxyphenyl)-1,2-oxazol-5-yl]-8-methyl-4-oxothieno[3,2-c]chromene-2-carboxamide?
The canonical SMILES for N-[3-(3,4-diethoxyphenyl)-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)cc1OCC.
What is the InChIKey of N-[3-(3,4-diethoxyphenyl)-1,2-oxazol-5-yl]-8-methyl-4-oxothieno[3,2-c]chromene-2-carboxamide?
The InChIKey is SCYAXHWHJRHOBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O6S/c1-4-31-20-9-7-15(11-21(20)32-5-2)18-13-23(34-28-18)27-25(29)22-12-17-24(35-22)16-10-14(3)6-8-19(16)33-26(17)30/h6-13H,4-5H2,1-3H3,(H,27,29).
What are the key properties of N-[3-(3,4-diethoxyphenyl)-1,2-oxazol-5-yl]-8-methyl-4-oxothieno[3,2-c]chromene-2-carboxamide?
N-[3-(3,4-diethoxyphenyl)-1,2-oxazol-5-yl]-8-methyl-4-oxothieno[3,2-c]chromene-2-carboxamide has a molecular weight of 490.54 g/mol, XLogP of 6.02, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,4-diethoxyphenyl)-1,2-oxazol-5-yl]-8-methyl-4-oxothieno[3,2-c]chromene-2-carboxamide is sourced from PubChem (CID 20865624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).