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

CID 51353989
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CID 3225034
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CID 3283243
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CID 4694891
CID 4694891
CID 8225066
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CID 137651858
CID 137651858
CID 3155042
CID 3155042
CID 37484301
CID 37484301
CID 2428766
CID 2428766
CID 3196612
CID 3196612
CID 645769
CID 645769

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).