tert-butyl 2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-methylthiophene-3-carboxylate

C19H19NO4S — CID 58337858

IUPACtert-butyl 2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-methylthiophene-3-carboxylate
SMILESCc1csc(CC(=O)c2nc3ccccc3o2)c1C(=O)OC(C)(C)C
InChIInChI=1S/C19H19NO4S/c1-11-10-25-15(16(11)18(22)24-19(2,3)4)9-13(21)17-20-12-7-5-6-8-14(12)23-17/h5-8,10H,9H2,1-4H3
InChIKeySVRCEEYXPIWTMA-UHFFFAOYSA-N
MW357.43 g/mol
LogP4.58
Rot. Bonds4

About tert-butyl 2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-methylthiophene-3-carboxylate

tert-butyl 2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-methylthiophene-3-carboxylate (PubChem CID 58337858) has the molecular formula C19H19NO4S and a molecular weight of 357.43 g/mol. Its IUPAC name is tert-butyl 2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-methylthiophene-3-carboxylate
PubChem CID58337858
Molecular FormulaC19H19NO4S
Molecular Weight357.43 g/mol
Exact Mass357.10
IUPAC Nametert-butyl 2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-methylthiophene-3-carboxylate
SMILESCc1csc(CC(=O)c2nc3ccccc3o2)c1C(=O)OC(C)(C)C
InChIInChI=1S/C19H19NO4S/c1-11-10-25-15(16(11)18(22)24-19(2,3)4)9-13(21)17-20-12-7-5-6-8-14(12)23-17/h5-8,10H,9H2,1-4H3
InChIKeySVRCEEYXPIWTMA-UHFFFAOYSA-N
XLogP4.58
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-[2-methyl-4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid
CID 58295458
2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-(4-chloro-2-methylphenyl)thiophene-3-carboxylic acid
CID 58295540
tert-butyl 3-(1,3-benzoxazol-2-yl)propanoate
CID 10263988
4-(2,3-difluoro-4-methylphenyl)-2-[2-(5-fluoro-6-methyl-1,3-benzoxazol-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid
CID 58295414
tert-butyl N-[1-(1,3-benzoxazol-2-yl)-1-hydroxybutyl]carbamate
CID 91179644
1-(1,3-benzoxazol-2-yl)-2-[4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]piperazin-1-yl]ethanone
CID 12701949
4-amino-1-(1,3-benzoxazol-2-yl)butan-1-one
CID 173180639
2-(1,3-benzoxazole-2-carbonylamino)-4-(7-hydroxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid;1,3-benzoxazole-2-carbonyl chloride;tert-butyl 2-amino-4-(7-hydroxy-1-benzofuran-2-yl)thiophene-3-carboxylate;tert-butyl 2-(1,3-benzoxazole-2-carbonylamino)-4-(7-hydroxy-1-benzofuran-2-yl)thiophene-3-carboxylate;tert-butyl 2-isocyanoacetate;1-(7-hydroxy-1-benzofuran-2-yl)ethanone;sulfane
CID 157131698
[5-(1,3-benzoxazol-2-yl)-5-oxopentyl] carbamate
CID 68893003
(Z)-3-(1,3-benzoxazol-2-yl)-4-(3-methylthiophen-2-yl)but-3-enoic acid
CID 74766407
1-nitroethyl 1,3-benzoxazole-2-carboxylate
CID 169101899
tert-butyl N-[4-(1,3-benzoxazol-2-yl)-5-propan-2-yl-1,3-thiazol-2-yl]carbamate
CID 59712276

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-methylthiophene-3-carboxylate?
The IUPAC name of tert-butyl 2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-methylthiophene-3-carboxylate (CID 58337858) is tert-butyl 2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-methylthiophene-3-carboxylate.
What is the SMILES notation for tert-butyl 2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-methylthiophene-3-carboxylate?
The canonical SMILES for tert-butyl 2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-methylthiophene-3-carboxylate is Cc1csc(CC(=O)c2nc3ccccc3o2)c1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-methylthiophene-3-carboxylate?
The InChIKey is SVRCEEYXPIWTMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO4S/c1-11-10-25-15(16(11)18(22)24-19(2,3)4)9-13(21)17-20-12-7-5-6-8-14(12)23-17/h5-8,10H,9H2,1-4H3.
What are the key properties of tert-butyl 2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-methylthiophene-3-carboxylate?
tert-butyl 2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-methylthiophene-3-carboxylate has a molecular weight of 357.43 g/mol, XLogP of 4.58, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 58337858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).