1-(2-thiophen-2-ylethyl)-3,1-benzoxazine-2,4-dione

C14H11NO3S — CID 11687680

IUPAC1-(2-thiophen-2-ylethyl)-3,1-benzoxazine-2,4-dione
SMILESO=c1oc(=O)n(CCc2cccs2)c2ccccc12
InChIInChI=1S/C14H11NO3S/c16-13-11-5-1-2-6-12(11)15(14(17)18-13)8-7-10-4-3-9-19-10/h1-6,9H,7-8H2
InChIKeyBMTUZAYGGBQCSP-UHFFFAOYSA-N
MW273.31 g/mol
LogP2.26
Rot. Bonds3

About 1-(2-thiophen-2-ylethyl)-3,1-benzoxazine-2,4-dione

1-(2-thiophen-2-ylethyl)-3,1-benzoxazine-2,4-dione (PubChem CID 11687680) has the molecular formula C14H11NO3S and a molecular weight of 273.31 g/mol. Its IUPAC name is 1-(2-thiophen-2-ylethyl)-3,1-benzoxazine-2,4-dione.

Molecular Properties

Compound Name1-(2-thiophen-2-ylethyl)-3,1-benzoxazine-2,4-dione
PubChem CID11687680
Molecular FormulaC14H11NO3S
Molecular Weight273.31 g/mol
Exact Mass273.05
IUPAC Name1-(2-thiophen-2-ylethyl)-3,1-benzoxazine-2,4-dione
SMILESO=c1oc(=O)n(CCc2cccs2)c2ccccc12
InChIInChI=1S/C14H11NO3S/c16-13-11-5-1-2-6-12(11)15(14(17)18-13)8-7-10-4-3-9-19-10/h1-6,9H,7-8H2
InChIKeyBMTUZAYGGBQCSP-UHFFFAOYSA-N
XLogP2.26
TPSA52.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.31
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-benzyl-3,1-benzoxazine-2,4-dione
CID 520756
1-(2-propan-2-yloxyethyl)-3,1-benzoxazine-2,4-dione
CID 19099459
1-(3-methoxybutyl)-3,1-benzoxazine-2,4-dione
CID 11586859
1-but-2-enyl-3,1-benzoxazine-2,4-dione
CID 78925095
1-[(4-chlorophenyl)methyl]-3,1-benzoxazine-2,4-dione
CID 771877
1-[(4-iodophenyl)methyl]-3,1-benzoxazine-2,4-dione
CID 65489350
1-[4-(4-methylphenoxy)butyl]-3,1-benzoxazine-2,4-dione
CID 18802300
1-[(6-oxo-1H-pyridin-3-yl)methyl]-3,1-benzoxazine-2,4-dione
CID 58989914
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 8964923
1-[4-(3-methylphenoxy)butyl]-3,1-benzoxazine-2,4-dione
CID 18802299
N-(4-acetylphenyl)-2-[2,4-dioxo-3-(2-thiophen-2-ylethyl)quinazolin-1-yl]acetamide
CID 46925575
2-[2,4-dioxo-3-(2-thiophen-2-ylethyl)quinazolin-1-yl]-N-(4-propan-2-ylphenyl)acetamide
CID 46925538

Frequently Asked Questions

What is the IUPAC name of 1-(2-thiophen-2-ylethyl)-3,1-benzoxazine-2,4-dione?
The IUPAC name of 1-(2-thiophen-2-ylethyl)-3,1-benzoxazine-2,4-dione (CID 11687680) is 1-(2-thiophen-2-ylethyl)-3,1-benzoxazine-2,4-dione.
What is the SMILES notation for 1-(2-thiophen-2-ylethyl)-3,1-benzoxazine-2,4-dione?
The canonical SMILES for 1-(2-thiophen-2-ylethyl)-3,1-benzoxazine-2,4-dione is O=c1oc(=O)n(CCc2cccs2)c2ccccc12.
What is the InChIKey of 1-(2-thiophen-2-ylethyl)-3,1-benzoxazine-2,4-dione?
The InChIKey is BMTUZAYGGBQCSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO3S/c16-13-11-5-1-2-6-12(11)15(14(17)18-13)8-7-10-4-3-9-19-10/h1-6,9H,7-8H2.
What are the key properties of 1-(2-thiophen-2-ylethyl)-3,1-benzoxazine-2,4-dione?
1-(2-thiophen-2-ylethyl)-3,1-benzoxazine-2,4-dione has a molecular weight of 273.31 g/mol, XLogP of 2.26, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-thiophen-2-ylethyl)-3,1-benzoxazine-2,4-dione is sourced from PubChem (CID 11687680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).