2-[3-oxo-6-(thiophene-2-carbonyl)-1,4-benzoxazin-4-yl]-N-propan-2-ylacetamide

C18H18N2O4S — CID 46960507

IUPAC2-[3-oxo-6-(thiophene-2-carbonyl)-1,4-benzoxazin-4-yl]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)CN1C(=O)COc2ccc(C(=O)c3cccs3)cc21
InChIInChI=1S/C18H18N2O4S/c1-11(2)19-16(21)9-20-13-8-12(18(23)15-4-3-7-25-15)5-6-14(13)24-10-17(20)22/h3-8,11H,9-10H2,1-2H3,(H,19,21)
InChIKeyJREZFYUOTRAOJB-UHFFFAOYSA-N
MW358.42 g/mol
LogP2.23
Rot. Bonds5

About 2-[3-oxo-6-(thiophene-2-carbonyl)-1,4-benzoxazin-4-yl]-N-propan-2-ylacetamide

2-[3-oxo-6-(thiophene-2-carbonyl)-1,4-benzoxazin-4-yl]-N-propan-2-ylacetamide (PubChem CID 46960507) has the molecular formula C18H18N2O4S and a molecular weight of 358.42 g/mol. Its IUPAC name is 2-[3-oxo-6-(thiophene-2-carbonyl)-1,4-benzoxazin-4-yl]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[3-oxo-6-(thiophene-2-carbonyl)-1,4-benzoxazin-4-yl]-N-propan-2-ylacetamide
PubChem CID46960507
Molecular FormulaC18H18N2O4S
Molecular Weight358.42 g/mol
Exact Mass358.10
IUPAC Name2-[3-oxo-6-(thiophene-2-carbonyl)-1,4-benzoxazin-4-yl]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)CN1C(=O)COc2ccc(C(=O)c3cccs3)cc21
InChIInChI=1S/C18H18N2O4S/c1-11(2)19-16(21)9-20-13-8-12(18(23)15-4-3-7-25-15)5-6-14(13)24-10-17(20)22/h3-8,11H,9-10H2,1-2H3,(H,19,21)
InChIKeyJREZFYUOTRAOJB-UHFFFAOYSA-N
XLogP2.23
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(cyclohexen-1-yl)ethyl]-2-[3-oxo-6-(thiophene-2-carbonyl)-1,4-benzoxazin-4-yl]acetamide
CID 46950722
4-[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]-6-(thiophene-2-carbonyl)-1,4-benzoxazin-3-one
CID 92584903
2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-propan-2-ylacetamide
CID 17416345
N-(5-methyl-2-pyridinyl)-3-oxo-4-[2-oxo-2-(propan-2-ylamino)ethyl]-1,4-benzoxazine-6-carboxamide
CID 53085013
2-[6-[4-(3-chlorophenyl)piperazine-1-carbonyl]-3-oxo-1,4-benzoxazin-4-yl]-N-propan-2-ylacetamide
CID 53012847
2-(3-oxo-6-pyrrolidin-1-ylsulfonyl-1,4-benzoxazin-4-yl)-N-propan-2-ylacetamide
CID 20861558
N-[(1S,2S)-2-methylcyclohexyl]-2-[7-methyl-3-oxo-6-(thiophene-2-carbonyl)-1,4-benzoxazin-4-yl]acetamide
CID 92554874
2-[7-methyl-3-oxo-6-(thiophene-2-carbonyl)-1,4-benzoxazin-4-yl]-N-(2-phenylethyl)acetamide
CID 46953239
2-[6-[2-(4-chloro-2-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-propan-2-ylacetamide
CID 42846646
N-(3-methyl-1-thiophen-2-ylbutyl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 55921975
2-[6-(2-chloropropanoyl)-3-oxo-1,4-benzoxazin-4-yl]acetic acid
CID 82019458
N,N-diethyl-4-[2-(ethylamino)-2-oxoethyl]-3-oxo-1,4-benzoxazine-6-carboxamide
CID 53012395

Frequently Asked Questions

What is the IUPAC name of 2-[3-oxo-6-(thiophene-2-carbonyl)-1,4-benzoxazin-4-yl]-N-propan-2-ylacetamide?
The IUPAC name of 2-[3-oxo-6-(thiophene-2-carbonyl)-1,4-benzoxazin-4-yl]-N-propan-2-ylacetamide (CID 46960507) is 2-[3-oxo-6-(thiophene-2-carbonyl)-1,4-benzoxazin-4-yl]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[3-oxo-6-(thiophene-2-carbonyl)-1,4-benzoxazin-4-yl]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[3-oxo-6-(thiophene-2-carbonyl)-1,4-benzoxazin-4-yl]-N-propan-2-ylacetamide is CC(C)NC(=O)CN1C(=O)COc2ccc(C(=O)c3cccs3)cc21.
What is the InChIKey of 2-[3-oxo-6-(thiophene-2-carbonyl)-1,4-benzoxazin-4-yl]-N-propan-2-ylacetamide?
The InChIKey is JREZFYUOTRAOJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4S/c1-11(2)19-16(21)9-20-13-8-12(18(23)15-4-3-7-25-15)5-6-14(13)24-10-17(20)22/h3-8,11H,9-10H2,1-2H3,(H,19,21).
What are the key properties of 2-[3-oxo-6-(thiophene-2-carbonyl)-1,4-benzoxazin-4-yl]-N-propan-2-ylacetamide?
2-[3-oxo-6-(thiophene-2-carbonyl)-1,4-benzoxazin-4-yl]-N-propan-2-ylacetamide has a molecular weight of 358.42 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-oxo-6-(thiophene-2-carbonyl)-1,4-benzoxazin-4-yl]-N-propan-2-ylacetamide is sourced from PubChem (CID 46960507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).