[2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate

C21H20N2O5S — CID 7630141

IUPAC[2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate
SMILESCC(C)(C)c1cc(NC(=O)COC(=O)c2cc3c(s2)-c2ccccc2OC3)on1
InChIInChI=1S/C21H20N2O5S/c1-21(2,3)16-9-18(28-23-16)22-17(24)11-27-20(25)15-8-12-10-26-14-7-5-4-6-13(14)19(12)29-15/h4-9H,10-11H2,1-3H3,(H,22,24)
InChIKeyJQEHZYGIJIWVNA-UHFFFAOYSA-N
MW412.47 g/mol
LogP4.39
Rot. Bonds4

About [2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate

[2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate (PubChem CID 7630141) has the molecular formula C21H20N2O5S and a molecular weight of 412.47 g/mol. Its IUPAC name is [2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate.

Molecular Properties

Compound Name[2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate
PubChem CID7630141
Molecular FormulaC21H20N2O5S
Molecular Weight412.47 g/mol
Exact Mass412.11
IUPAC Name[2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate
SMILESCC(C)(C)c1cc(NC(=O)COC(=O)c2cc3c(s2)-c2ccccc2OC3)on1
InChIInChI=1S/C21H20N2O5S/c1-21(2,3)16-9-18(28-23-16)22-17(24)11-27-20(25)15-8-12-10-26-14-7-5-4-6-13(14)19(12)29-15/h4-9H,10-11H2,1-3H3,(H,22,24)
InChIKeyJQEHZYGIJIWVNA-UHFFFAOYSA-N
XLogP4.39
TPSA90.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate?
The IUPAC name of [2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate (CID 7630141) is [2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate.
What is the SMILES notation for [2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate?
The canonical SMILES for [2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate is CC(C)(C)c1cc(NC(=O)COC(=O)c2cc3c(s2)-c2ccccc2OC3)on1.
What is the InChIKey of [2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate?
The InChIKey is JQEHZYGIJIWVNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O5S/c1-21(2,3)16-9-18(28-23-16)22-17(24)11-27-20(25)15-8-12-10-26-14-7-5-4-6-13(14)19(12)29-15/h4-9H,10-11H2,1-3H3,(H,22,24).
What are the key properties of [2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate?
[2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate has a molecular weight of 412.47 g/mol, XLogP of 4.39, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate is sourced from PubChem (CID 7630141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).