[2-(5-methylthiophen-2-yl)-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate

C16H13NO4S — CID 8985512

IUPAC[2-(5-methylthiophen-2-yl)-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate
SMILESCc1ccc(C(=O)COC(=O)Cc2noc3ccccc23)s1
InChIInChI=1S/C16H13NO4S/c1-10-6-7-15(22-10)13(18)9-20-16(19)8-12-11-4-2-3-5-14(11)21-17-12/h2-7H,8-9H2,1H3
InChIKeyXJVUMMAWNRXFLZ-UHFFFAOYSA-N
MW315.35 g/mol
LogP3.17
Rot. Bonds5

About [2-(5-methylthiophen-2-yl)-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate

[2-(5-methylthiophen-2-yl)-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate (PubChem CID 8985512) has the molecular formula C16H13NO4S and a molecular weight of 315.35 g/mol. Its IUPAC name is [2-(5-methylthiophen-2-yl)-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate.

Molecular Properties

Compound Name[2-(5-methylthiophen-2-yl)-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate
PubChem CID8985512
Molecular FormulaC16H13NO4S
Molecular Weight315.35 g/mol
Exact Mass315.06
IUPAC Name[2-(5-methylthiophen-2-yl)-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate
SMILESCc1ccc(C(=O)COC(=O)Cc2noc3ccccc23)s1
InChIInChI=1S/C16H13NO4S/c1-10-6-7-15(22-10)13(18)9-20-16(19)8-12-11-4-2-3-5-14(11)21-17-12/h2-7H,8-9H2,1H3
InChIKeyXJVUMMAWNRXFLZ-UHFFFAOYSA-N
XLogP3.17
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(4-tert-butylphenyl)-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate
CID 8983462
[2-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate
CID 8985423
[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate
CID 8985013
[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 2-(1,2-benzoxazol-3-yl)acetate
CID 8985731
[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-(1,2-benzoxazol-3-yl)acetate
CID 55404753
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate
CID 8982570
[2-(2-methoxyanilino)-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate
CID 8982841
[2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate
CID 9473469
[2-[(3-methyl-1-phenylbutyl)amino]-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate
CID 55404714
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate
CID 8985766
(3-chloro-4-methylquinolin-2-yl)methyl 2-(1,2-benzoxazol-3-yl)acetate
CID 8985221
(6-acetyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2-(1,2-benzoxazol-3-yl)acetate
CID 9473438

Frequently Asked Questions

What is the IUPAC name of [2-(5-methylthiophen-2-yl)-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate?
The IUPAC name of [2-(5-methylthiophen-2-yl)-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate (CID 8985512) is [2-(5-methylthiophen-2-yl)-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate.
What is the SMILES notation for [2-(5-methylthiophen-2-yl)-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate?
The canonical SMILES for [2-(5-methylthiophen-2-yl)-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate is Cc1ccc(C(=O)COC(=O)Cc2noc3ccccc23)s1.
What is the InChIKey of [2-(5-methylthiophen-2-yl)-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate?
The InChIKey is XJVUMMAWNRXFLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO4S/c1-10-6-7-15(22-10)13(18)9-20-16(19)8-12-11-4-2-3-5-14(11)21-17-12/h2-7H,8-9H2,1H3.
What are the key properties of [2-(5-methylthiophen-2-yl)-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate?
[2-(5-methylthiophen-2-yl)-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate has a molecular weight of 315.35 g/mol, XLogP of 3.17, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-methylthiophen-2-yl)-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate is sourced from PubChem (CID 8985512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).