[2-[(3-ethoxycarbonyl-4-methyl-5-phenylthiophen-2-yl)amino]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate

C22H22N2O6S — CID 4786154

IUPAC[2-[(3-ethoxycarbonyl-4-methyl-5-phenylthiophen-2-yl)amino]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COC(=O)c2c(C)noc2C)sc(-c2ccccc2)c1C
InChIInChI=1S/C22H22N2O6S/c1-5-28-21(26)17-12(2)19(15-9-7-6-8-10-15)31-20(17)23-16(25)11-29-22(27)18-13(3)24-30-14(18)4/h6-10H,5,11H2,1-4H3,(H,23,25)
InChIKeyQCSNEBADQJJRTB-UHFFFAOYSA-N
MW442.49 g/mol
LogP4.30
Rot. Bonds7

About [2-[(3-ethoxycarbonyl-4-methyl-5-phenylthiophen-2-yl)amino]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate

[2-[(3-ethoxycarbonyl-4-methyl-5-phenylthiophen-2-yl)amino]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate (PubChem CID 4786154) has the molecular formula C22H22N2O6S and a molecular weight of 442.49 g/mol. Its IUPAC name is [2-[(3-ethoxycarbonyl-4-methyl-5-phenylthiophen-2-yl)amino]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Name[2-[(3-ethoxycarbonyl-4-methyl-5-phenylthiophen-2-yl)amino]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
PubChem CID4786154
Molecular FormulaC22H22N2O6S
Molecular Weight442.49 g/mol
Exact Mass442.12
IUPAC Name[2-[(3-ethoxycarbonyl-4-methyl-5-phenylthiophen-2-yl)amino]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COC(=O)c2c(C)noc2C)sc(-c2ccccc2)c1C
InChIInChI=1S/C22H22N2O6S/c1-5-28-21(26)17-12(2)19(15-9-7-6-8-10-15)31-20(17)23-16(25)11-29-22(27)18-13(3)24-30-14(18)4/h6-10H,5,11H2,1-4H3,(H,23,25)
InChIKeyQCSNEBADQJJRTB-UHFFFAOYSA-N
XLogP4.30
TPSA107.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.49
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [2-[(3-ethoxycarbonyl-4-methyl-5-phenylthiophen-2-yl)amino]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate?
The IUPAC name of [2-[(3-ethoxycarbonyl-4-methyl-5-phenylthiophen-2-yl)amino]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate (CID 4786154) is [2-[(3-ethoxycarbonyl-4-methyl-5-phenylthiophen-2-yl)amino]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate.
What is the SMILES notation for [2-[(3-ethoxycarbonyl-4-methyl-5-phenylthiophen-2-yl)amino]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate?
The canonical SMILES for [2-[(3-ethoxycarbonyl-4-methyl-5-phenylthiophen-2-yl)amino]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate is CCOC(=O)c1c(NC(=O)COC(=O)c2c(C)noc2C)sc(-c2ccccc2)c1C.
What is the InChIKey of [2-[(3-ethoxycarbonyl-4-methyl-5-phenylthiophen-2-yl)amino]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate?
The InChIKey is QCSNEBADQJJRTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O6S/c1-5-28-21(26)17-12(2)19(15-9-7-6-8-10-15)31-20(17)23-16(25)11-29-22(27)18-13(3)24-30-14(18)4/h6-10H,5,11H2,1-4H3,(H,23,25).
What are the key properties of [2-[(3-ethoxycarbonyl-4-methyl-5-phenylthiophen-2-yl)amino]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate?
[2-[(3-ethoxycarbonyl-4-methyl-5-phenylthiophen-2-yl)amino]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate has a molecular weight of 442.49 g/mol, XLogP of 4.30, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-ethoxycarbonyl-4-methyl-5-phenylthiophen-2-yl)amino]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 4786154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).