3-(4-methoxyphenyl)-4-(2-oxo-2-thiophen-2-ylethyl)-4H-1,3-benzoxazin-2-one

C21H17NO4S — CID 10691123

IUPAC3-(4-methoxyphenyl)-4-(2-oxo-2-thiophen-2-ylethyl)-4H-1,3-benzoxazin-2-one
SMILESCOc1ccc(N2C(=O)Oc3ccccc3C2CC(=O)c2cccs2)cc1
InChIInChI=1S/C21H17NO4S/c1-25-15-10-8-14(9-11-15)22-17(13-18(23)20-7-4-12-27-20)16-5-2-3-6-19(16)26-21(22)24/h2-12,17H,13H2,1H3
InChIKeyHGMSZRYZGCYEAA-UHFFFAOYSA-N
MW379.44 g/mol
LogP5.09
Rot. Bonds5

About 3-(4-methoxyphenyl)-4-(2-oxo-2-thiophen-2-ylethyl)-4H-1,3-benzoxazin-2-one

3-(4-methoxyphenyl)-4-(2-oxo-2-thiophen-2-ylethyl)-4H-1,3-benzoxazin-2-one (PubChem CID 10691123) has the molecular formula C21H17NO4S and a molecular weight of 379.44 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-4-(2-oxo-2-thiophen-2-ylethyl)-4H-1,3-benzoxazin-2-one.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-4-(2-oxo-2-thiophen-2-ylethyl)-4H-1,3-benzoxazin-2-one
PubChem CID10691123
Molecular FormulaC21H17NO4S
Molecular Weight379.44 g/mol
Exact Mass379.09
IUPAC Name3-(4-methoxyphenyl)-4-(2-oxo-2-thiophen-2-ylethyl)-4H-1,3-benzoxazin-2-one
SMILESCOc1ccc(N2C(=O)Oc3ccccc3C2CC(=O)c2cccs2)cc1
InChIInChI=1S/C21H17NO4S/c1-25-15-10-8-14(9-11-15)22-17(13-18(23)20-7-4-12-27-20)16-5-2-3-6-19(16)26-21(22)24/h2-12,17H,13H2,1H3
InChIKeyHGMSZRYZGCYEAA-UHFFFAOYSA-N
XLogP5.09
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.44
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-(4-methoxyphenyl)-4-(2-oxo-2-thiophen-2-ylethyl)-4H-1,3-benzoxazin-2-one with MolForge

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Related Compounds

8-methoxy-3-(4-methoxyphenyl)-4-(2-oxo-2-thiophen-2-ylethyl)-4H-1,3-benzoxazin-2-one
CID 11795783
[1-(4-methoxyphenyl)-3-oxo-3-thiophen-2-ylpropyl]-methylcarbamic acid
CID 91392948
3-(4-methoxyphenyl)-5-thiophen-2-ylimidazolidine-2,4-dione
CID 115285697
(4-oxo-4-thiophen-2-ylbutyl) 9H-xanthene-9-carboxylate
CID 7706712
N-[1-(2,5-dimethoxyphenyl)ethyl]-4-oxo-4-thiophen-2-ylbutanamide
CID 46653479
N-[5-(2-amino-2-oxoethyl)-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]thiophene-2-carboxamide
CID 3667368
4-methoxy-N-[(2R)-4-oxo-4-thiophen-2-ylbutan-2-yl]benzamide
CID 97240938
3-hydroxy-2-(4-methoxyphenyl)-3H-isoindol-1-one
CID 3688143
1-thiophen-2-ylpropan-1-one
CID 26179
3-(4-ethoxyphenyl)-2-(4-ethoxyphenyl)imino-5-(2-oxo-2-thiophen-2-ylethyl)-1,3-thiazolidin-4-one
CID 16633822
2-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-thiophen-2-ylethanone
CID 44722158
N-tert-butyl-N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]thiophene-2-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-4-(2-oxo-2-thiophen-2-ylethyl)-4H-1,3-benzoxazin-2-one?
The IUPAC name of 3-(4-methoxyphenyl)-4-(2-oxo-2-thiophen-2-ylethyl)-4H-1,3-benzoxazin-2-one (CID 10691123) is 3-(4-methoxyphenyl)-4-(2-oxo-2-thiophen-2-ylethyl)-4H-1,3-benzoxazin-2-one.
What is the SMILES notation for 3-(4-methoxyphenyl)-4-(2-oxo-2-thiophen-2-ylethyl)-4H-1,3-benzoxazin-2-one?
The canonical SMILES for 3-(4-methoxyphenyl)-4-(2-oxo-2-thiophen-2-ylethyl)-4H-1,3-benzoxazin-2-one is COc1ccc(N2C(=O)Oc3ccccc3C2CC(=O)c2cccs2)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-4-(2-oxo-2-thiophen-2-ylethyl)-4H-1,3-benzoxazin-2-one?
The InChIKey is HGMSZRYZGCYEAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO4S/c1-25-15-10-8-14(9-11-15)22-17(13-18(23)20-7-4-12-27-20)16-5-2-3-6-19(16)26-21(22)24/h2-12,17H,13H2,1H3.
What are the key properties of 3-(4-methoxyphenyl)-4-(2-oxo-2-thiophen-2-ylethyl)-4H-1,3-benzoxazin-2-one?
3-(4-methoxyphenyl)-4-(2-oxo-2-thiophen-2-ylethyl)-4H-1,3-benzoxazin-2-one has a molecular weight of 379.44 g/mol, XLogP of 5.09, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-4-(2-oxo-2-thiophen-2-ylethyl)-4H-1,3-benzoxazin-2-one is sourced from PubChem (CID 10691123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).