tert-butyl 2-methyl-6-oxo-5-phenyl-4-thiophen-2-ylpyran-3-carboxylate

C21H20O4S — CID 132529192

IUPACtert-butyl 2-methyl-6-oxo-5-phenyl-4-thiophen-2-ylpyran-3-carboxylate
SMILESCc1oc(=O)c(-c2ccccc2)c(-c2cccs2)c1C(=O)OC(C)(C)C
InChIInChI=1S/C21H20O4S/c1-13-16(20(23)25-21(2,3)4)18(15-11-8-12-26-15)17(19(22)24-13)14-9-6-5-7-10-14/h5-12H,1-4H3
InChIKeyLGWPMAOPSSHRCR-UHFFFAOYSA-N
MW368.45 g/mol
LogP5.30
Rot. Bonds3

About tert-butyl 2-methyl-6-oxo-5-phenyl-4-thiophen-2-ylpyran-3-carboxylate

tert-butyl 2-methyl-6-oxo-5-phenyl-4-thiophen-2-ylpyran-3-carboxylate (PubChem CID 132529192) has the molecular formula C21H20O4S and a molecular weight of 368.45 g/mol. Its IUPAC name is tert-butyl 2-methyl-6-oxo-5-phenyl-4-thiophen-2-ylpyran-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-methyl-6-oxo-5-phenyl-4-thiophen-2-ylpyran-3-carboxylate
PubChem CID132529192
Molecular FormulaC21H20O4S
Molecular Weight368.45 g/mol
Exact Mass368.11
IUPAC Nametert-butyl 2-methyl-6-oxo-5-phenyl-4-thiophen-2-ylpyran-3-carboxylate
SMILESCc1oc(=O)c(-c2ccccc2)c(-c2cccs2)c1C(=O)OC(C)(C)C
InChIInChI=1S/C21H20O4S/c1-13-16(20(23)25-21(2,3)4)18(15-11-8-12-26-15)17(19(22)24-13)14-9-6-5-7-10-14/h5-12H,1-4H3
InChIKeyLGWPMAOPSSHRCR-UHFFFAOYSA-N
XLogP5.30
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.45
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 2,5-dimethyl-4-phenylfuran-3-carboxylate
CID 13130673
tert-butyl 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate
CID 10753766
ethyl thiophene-2-carboxylate;2-phenylthiophene
CID 173392308
tert-butyl 5-oxo-4-phenyl-1,2-dihydropyrazole-3-carboxylate
CID 70080135
4-phenyl-1-thiophen-2-yl-5,6,7,8-tetrahydroisochromen-3-one
CID 158109115
tert-butyl 5-oxo-3-thiophen-2-yl-2H-pyrrole-1-carboxylate
CID 102151559
ethyl 2-ethyl-5-methyl-6-oxo-4-phenylpyran-3-carboxylate
CID 101231625
ditert-butyl 6-amino-5-phenylpyridine-3,4-dicarboxylate
CID 122604116
4-(3,5-dimethyl-4-thiophen-2-ylphenyl)-2,6-dimethylbenzoic acid
CID 141257955
tert-butyl 4-hydroxy-2-methyl-5-phenyl-1H-pyrrole-3-carboxylate
CID 46769597
tert-butyl N-cyclopenta[b]thiopyran-6-ylcarbamate
CID 174948003
ethyl 3-thiophen-2-ylbenzoate
CID 162653930

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-methyl-6-oxo-5-phenyl-4-thiophen-2-ylpyran-3-carboxylate?
The IUPAC name of tert-butyl 2-methyl-6-oxo-5-phenyl-4-thiophen-2-ylpyran-3-carboxylate (CID 132529192) is tert-butyl 2-methyl-6-oxo-5-phenyl-4-thiophen-2-ylpyran-3-carboxylate.
What is the SMILES notation for tert-butyl 2-methyl-6-oxo-5-phenyl-4-thiophen-2-ylpyran-3-carboxylate?
The canonical SMILES for tert-butyl 2-methyl-6-oxo-5-phenyl-4-thiophen-2-ylpyran-3-carboxylate is Cc1oc(=O)c(-c2ccccc2)c(-c2cccs2)c1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-methyl-6-oxo-5-phenyl-4-thiophen-2-ylpyran-3-carboxylate?
The InChIKey is LGWPMAOPSSHRCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O4S/c1-13-16(20(23)25-21(2,3)4)18(15-11-8-12-26-15)17(19(22)24-13)14-9-6-5-7-10-14/h5-12H,1-4H3.
What are the key properties of tert-butyl 2-methyl-6-oxo-5-phenyl-4-thiophen-2-ylpyran-3-carboxylate?
tert-butyl 2-methyl-6-oxo-5-phenyl-4-thiophen-2-ylpyran-3-carboxylate has a molecular weight of 368.45 g/mol, XLogP of 5.30, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-methyl-6-oxo-5-phenyl-4-thiophen-2-ylpyran-3-carboxylate is sourced from PubChem (CID 132529192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).