N-[3-(2-ethoxyphenyl)-1,2-oxazol-5-yl]-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide

C23H18N2O5S2 — CID 23602509

IUPACN-[3-(2-ethoxyphenyl)-1,2-oxazol-5-yl]-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide
SMILESCCOc1ccccc1-c1cc(NC(=O)c2cc3c(s2)-c2ccccc2S(=O)(=O)C3)on1
InChIInChI=1S/C23H18N2O5S2/c1-2-29-18-9-5-3-7-15(18)17-12-21(30-25-17)24-23(26)19-11-14-13-32(27,28)20-10-6-4-8-16(20)22(14)31-19/h3-12H,2,13H2,1H3,(H,24,26)
InChIKeyHBKFMVLTRWOOMS-UHFFFAOYSA-N
MW466.54 g/mol
LogP5.01
Rot. Bonds5

About N-[3-(2-ethoxyphenyl)-1,2-oxazol-5-yl]-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide

N-[3-(2-ethoxyphenyl)-1,2-oxazol-5-yl]-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide (PubChem CID 23602509) has the molecular formula C23H18N2O5S2 and a molecular weight of 466.54 g/mol. Its IUPAC name is N-[3-(2-ethoxyphenyl)-1,2-oxazol-5-yl]-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide.

Molecular Properties

Compound NameN-[3-(2-ethoxyphenyl)-1,2-oxazol-5-yl]-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide
PubChem CID23602509
Molecular FormulaC23H18N2O5S2
Molecular Weight466.54 g/mol
Exact Mass466.07
IUPAC NameN-[3-(2-ethoxyphenyl)-1,2-oxazol-5-yl]-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide
SMILESCCOc1ccccc1-c1cc(NC(=O)c2cc3c(s2)-c2ccccc2S(=O)(=O)C3)on1
InChIInChI=1S/C23H18N2O5S2/c1-2-29-18-9-5-3-7-15(18)17-12-21(30-25-17)24-23(26)19-11-14-13-32(27,28)20-10-6-4-8-16(20)22(14)31-19/h3-12H,2,13H2,1H3,(H,24,26)
InChIKeyHBKFMVLTRWOOMS-UHFFFAOYSA-N
XLogP5.01
TPSA98.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.54
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-(2-ethoxyphenyl)-1,2-oxazol-5-yl]-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide?
The IUPAC name of N-[3-(2-ethoxyphenyl)-1,2-oxazol-5-yl]-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide (CID 23602509) is N-[3-(2-ethoxyphenyl)-1,2-oxazol-5-yl]-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide.
What is the SMILES notation for N-[3-(2-ethoxyphenyl)-1,2-oxazol-5-yl]-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide?
The canonical SMILES for N-[3-(2-ethoxyphenyl)-1,2-oxazol-5-yl]-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide is CCOc1ccccc1-c1cc(NC(=O)c2cc3c(s2)-c2ccccc2S(=O)(=O)C3)on1.
What is the InChIKey of N-[3-(2-ethoxyphenyl)-1,2-oxazol-5-yl]-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide?
The InChIKey is HBKFMVLTRWOOMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O5S2/c1-2-29-18-9-5-3-7-15(18)17-12-21(30-25-17)24-23(26)19-11-14-13-32(27,28)20-10-6-4-8-16(20)22(14)31-19/h3-12H,2,13H2,1H3,(H,24,26).
What are the key properties of N-[3-(2-ethoxyphenyl)-1,2-oxazol-5-yl]-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide?
N-[3-(2-ethoxyphenyl)-1,2-oxazol-5-yl]-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide has a molecular weight of 466.54 g/mol, XLogP of 5.01, 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]-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide is sourced from PubChem (CID 23602509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).