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

C22H19NO5S — CID 11795783

IUPAC8-methoxy-3-(4-methoxyphenyl)-4-(2-oxo-2-thiophen-2-ylethyl)-4H-1,3-benzoxazin-2-one
SMILESCOc1ccc(N2C(=O)Oc3c(OC)cccc3C2CC(=O)c2cccs2)cc1
InChIInChI=1S/C22H19NO5S/c1-26-15-10-8-14(9-11-15)23-17(13-18(24)20-7-4-12-29-20)16-5-3-6-19(27-2)21(16)28-22(23)25/h3-12,17H,13H2,1-2H3
InChIKeyVDNNJNHKAQPPBR-UHFFFAOYSA-N
MW409.46 g/mol
LogP5.10
Rot. Bonds6

About 8-methoxy-3-(4-methoxyphenyl)-4-(2-oxo-2-thiophen-2-ylethyl)-4H-1,3-benzoxazin-2-one

8-methoxy-3-(4-methoxyphenyl)-4-(2-oxo-2-thiophen-2-ylethyl)-4H-1,3-benzoxazin-2-one (PubChem CID 11795783) has the molecular formula C22H19NO5S and a molecular weight of 409.46 g/mol. Its IUPAC name is 8-methoxy-3-(4-methoxyphenyl)-4-(2-oxo-2-thiophen-2-ylethyl)-4H-1,3-benzoxazin-2-one.

Molecular Properties

Compound Name8-methoxy-3-(4-methoxyphenyl)-4-(2-oxo-2-thiophen-2-ylethyl)-4H-1,3-benzoxazin-2-one
PubChem CID11795783
Molecular FormulaC22H19NO5S
Molecular Weight409.46 g/mol
Exact Mass409.10
IUPAC Name8-methoxy-3-(4-methoxyphenyl)-4-(2-oxo-2-thiophen-2-ylethyl)-4H-1,3-benzoxazin-2-one
SMILESCOc1ccc(N2C(=O)Oc3c(OC)cccc3C2CC(=O)c2cccs2)cc1
InChIInChI=1S/C22H19NO5S/c1-26-15-10-8-14(9-11-15)23-17(13-18(24)20-7-4-12-29-20)16-5-3-6-19(27-2)21(16)28-22(23)25/h3-12,17H,13H2,1-2H3
InChIKeyVDNNJNHKAQPPBR-UHFFFAOYSA-N
XLogP5.10
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.46
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 8-methoxy-3-(4-methoxyphenyl)-4-(2-oxo-2-thiophen-2-ylethyl)-4H-1,3-benzoxazin-2-one with MolForge

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Related Compounds

3-(4-methoxyphenyl)-4-(2-oxo-2-thiophen-2-ylethyl)-4H-1,3-benzoxazin-2-one
CID 10691123
(2S)-1-(3-chloro-4-methoxyphenyl)-4-hydroxy-2-(4-methoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 34360217
N-[1-(2,5-dimethoxyphenyl)ethyl]-4-oxo-4-thiophen-2-ylbutanamide
CID 46653479
1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-4-thiophen-2-ylbutane-1,4-dione
CID 26817398
3-(4-fluorophenyl)-4-phenacyl-4H-1,3-benzoxazin-2-one
CID 132585134
2-(2-methoxyphenyl)sulfinyl-1-thiophen-2-ylethanone
CID 64635705
(2,4-dimethoxyphenyl) thiophene-2-carboxylate
CID 59558858
N-[5-(2-amino-2-oxoethyl)-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]thiophene-2-carboxamide
CID 3667368
2-(4-methoxyindol-1-yl)-1-thiophen-2-ylethanone
CID 83162814
[1-(4-methoxyphenyl)-3-oxo-3-thiophen-2-ylpropyl]-methylcarbamic acid
CID 91392948
4-methoxy-N-[(2R)-4-oxo-4-thiophen-2-ylbutan-2-yl]benzamide
CID 97240938
(2R,3R)-2-(2-methoxyphenyl)-1-(4-methoxyphenyl)-6-oxopiperidine-3-carboxylic acid
CID 7127617

Frequently Asked Questions

What is the IUPAC name of 8-methoxy-3-(4-methoxyphenyl)-4-(2-oxo-2-thiophen-2-ylethyl)-4H-1,3-benzoxazin-2-one?
The IUPAC name of 8-methoxy-3-(4-methoxyphenyl)-4-(2-oxo-2-thiophen-2-ylethyl)-4H-1,3-benzoxazin-2-one (CID 11795783) is 8-methoxy-3-(4-methoxyphenyl)-4-(2-oxo-2-thiophen-2-ylethyl)-4H-1,3-benzoxazin-2-one.
What is the SMILES notation for 8-methoxy-3-(4-methoxyphenyl)-4-(2-oxo-2-thiophen-2-ylethyl)-4H-1,3-benzoxazin-2-one?
The canonical SMILES for 8-methoxy-3-(4-methoxyphenyl)-4-(2-oxo-2-thiophen-2-ylethyl)-4H-1,3-benzoxazin-2-one is COc1ccc(N2C(=O)Oc3c(OC)cccc3C2CC(=O)c2cccs2)cc1.
What is the InChIKey of 8-methoxy-3-(4-methoxyphenyl)-4-(2-oxo-2-thiophen-2-ylethyl)-4H-1,3-benzoxazin-2-one?
The InChIKey is VDNNJNHKAQPPBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO5S/c1-26-15-10-8-14(9-11-15)23-17(13-18(24)20-7-4-12-29-20)16-5-3-6-19(27-2)21(16)28-22(23)25/h3-12,17H,13H2,1-2H3.
What are the key properties of 8-methoxy-3-(4-methoxyphenyl)-4-(2-oxo-2-thiophen-2-ylethyl)-4H-1,3-benzoxazin-2-one?
8-methoxy-3-(4-methoxyphenyl)-4-(2-oxo-2-thiophen-2-ylethyl)-4H-1,3-benzoxazin-2-one has a molecular weight of 409.46 g/mol, XLogP of 5.10, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-3-(4-methoxyphenyl)-4-(2-oxo-2-thiophen-2-ylethyl)-4H-1,3-benzoxazin-2-one is sourced from PubChem (CID 11795783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).