[2-(3-methyl-1-benzothiophen-2-yl)-2-oxoethyl] 3-methyl-5-propan-2-yl-1,2-oxazole-4-carboxylate

C19H19NO4S — CID 55445325

IUPAC[2-(3-methyl-1-benzothiophen-2-yl)-2-oxoethyl] 3-methyl-5-propan-2-yl-1,2-oxazole-4-carboxylate
SMILESCc1noc(C(C)C)c1C(=O)OCC(=O)c1sc2ccccc2c1C
InChIInChI=1S/C19H19NO4S/c1-10(2)17-16(12(4)20-24-17)19(22)23-9-14(21)18-11(3)13-7-5-6-8-15(13)25-18/h5-8,10H,9H2,1-4H3
InChIKeyJZLNHXCYCMLHTE-UHFFFAOYSA-N
MW357.43 g/mol
LogP4.67
Rot. Bonds5

About [2-(3-methyl-1-benzothiophen-2-yl)-2-oxoethyl] 3-methyl-5-propan-2-yl-1,2-oxazole-4-carboxylate

[2-(3-methyl-1-benzothiophen-2-yl)-2-oxoethyl] 3-methyl-5-propan-2-yl-1,2-oxazole-4-carboxylate (PubChem CID 55445325) has the molecular formula C19H19NO4S and a molecular weight of 357.43 g/mol. Its IUPAC name is [2-(3-methyl-1-benzothiophen-2-yl)-2-oxoethyl] 3-methyl-5-propan-2-yl-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Name[2-(3-methyl-1-benzothiophen-2-yl)-2-oxoethyl] 3-methyl-5-propan-2-yl-1,2-oxazole-4-carboxylate
PubChem CID55445325
Molecular FormulaC19H19NO4S
Molecular Weight357.43 g/mol
Exact Mass357.10
IUPAC Name[2-(3-methyl-1-benzothiophen-2-yl)-2-oxoethyl] 3-methyl-5-propan-2-yl-1,2-oxazole-4-carboxylate
SMILESCc1noc(C(C)C)c1C(=O)OCC(=O)c1sc2ccccc2c1C
InChIInChI=1S/C19H19NO4S/c1-10(2)17-16(12(4)20-24-17)19(22)23-9-14(21)18-11(3)13-7-5-6-8-15(13)25-18/h5-8,10H,9H2,1-4H3
InChIKeyJZLNHXCYCMLHTE-UHFFFAOYSA-N
XLogP4.67
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(3-methyl-1-benzothiophen-2-yl)-2-oxoethyl] furan-2-carboxylate
CID 40755914
[2-(4-benzamidophenyl)-2-oxoethyl] 3-methyl-5-propan-2-yl-1,2-oxazole-4-carboxylate
CID 8507990
[2-(2,4-dichlorophenyl)-2-oxoethyl] 3-methyl-5-propan-2-yl-1,2-oxazole-4-carboxylate
CID 46818311
[2-(2-acetylanilino)-2-oxoethyl] 3-methyl-5-propan-2-yl-1,2-oxazole-4-carboxylate
CID 8507426
prop-2-ynyl 3-methyl-5-propan-2-yl-1,2-oxazole-4-carboxylate
CID 60593172
[2-(4-acetamidoanilino)-2-oxoethyl] 3-methyl-5-propan-2-yl-1,2-oxazole-4-carboxylate
CID 8507228
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-methyl-5-propan-2-yl-1,2-oxazole-4-carboxylate
CID 8507265
[2-(3-methoxyanilino)-2-oxoethyl] 3-methyl-5-propan-2-yl-1,2-oxazole-4-carboxylate
CID 8507025
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 3-methyl-5-propan-2-yl-1,2-oxazole-4-carboxylate
CID 8507117
[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-methyl-5-propan-2-yl-1,2-oxazole-4-carboxylate
CID 8507526
cyanomethyl 3-methyl-1-benzothiophene-2-carboxylate
CID 8666019
[2-[1-(3-chlorophenyl)ethylamino]-2-oxoethyl] 3-methyl-5-propan-2-yl-1,2-oxazole-4-carboxylate
CID 18195335

Frequently Asked Questions

What is the IUPAC name of [2-(3-methyl-1-benzothiophen-2-yl)-2-oxoethyl] 3-methyl-5-propan-2-yl-1,2-oxazole-4-carboxylate?
The IUPAC name of [2-(3-methyl-1-benzothiophen-2-yl)-2-oxoethyl] 3-methyl-5-propan-2-yl-1,2-oxazole-4-carboxylate (CID 55445325) is [2-(3-methyl-1-benzothiophen-2-yl)-2-oxoethyl] 3-methyl-5-propan-2-yl-1,2-oxazole-4-carboxylate.
What is the SMILES notation for [2-(3-methyl-1-benzothiophen-2-yl)-2-oxoethyl] 3-methyl-5-propan-2-yl-1,2-oxazole-4-carboxylate?
The canonical SMILES for [2-(3-methyl-1-benzothiophen-2-yl)-2-oxoethyl] 3-methyl-5-propan-2-yl-1,2-oxazole-4-carboxylate is Cc1noc(C(C)C)c1C(=O)OCC(=O)c1sc2ccccc2c1C.
What is the InChIKey of [2-(3-methyl-1-benzothiophen-2-yl)-2-oxoethyl] 3-methyl-5-propan-2-yl-1,2-oxazole-4-carboxylate?
The InChIKey is JZLNHXCYCMLHTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO4S/c1-10(2)17-16(12(4)20-24-17)19(22)23-9-14(21)18-11(3)13-7-5-6-8-15(13)25-18/h5-8,10H,9H2,1-4H3.
What are the key properties of [2-(3-methyl-1-benzothiophen-2-yl)-2-oxoethyl] 3-methyl-5-propan-2-yl-1,2-oxazole-4-carboxylate?
[2-(3-methyl-1-benzothiophen-2-yl)-2-oxoethyl] 3-methyl-5-propan-2-yl-1,2-oxazole-4-carboxylate has a molecular weight of 357.43 g/mol, XLogP of 4.67, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methyl-1-benzothiophen-2-yl)-2-oxoethyl] 3-methyl-5-propan-2-yl-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 55445325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).