N-methyl-2-(3-oxo-1,4-benzoxazin-4-yl)-N-[(1S)-1-thiophen-2-ylethyl]acetamide

C17H18N2O3S — CID 99866226

IUPACN-methyl-2-(3-oxo-1,4-benzoxazin-4-yl)-N-[(1S)-1-thiophen-2-ylethyl]acetamide
SMILESC[C@@H](c1cccs1)N(C)C(=O)CN1C(=O)COc2ccccc21
InChIInChI=1S/C17H18N2O3S/c1-12(15-8-5-9-23-15)18(2)16(20)10-19-13-6-3-4-7-14(13)22-11-17(19)21/h3-9,12H,10-11H2,1-2H3/t12-/m0/s1
InChIKeyVYCGKDVGVCFFAS-LBPRGKRZSA-N
MW330.41 g/mol
LogP2.69
Rot. Bonds4

About N-methyl-2-(3-oxo-1,4-benzoxazin-4-yl)-N-[(1S)-1-thiophen-2-ylethyl]acetamide

N-methyl-2-(3-oxo-1,4-benzoxazin-4-yl)-N-[(1S)-1-thiophen-2-ylethyl]acetamide (PubChem CID 99866226) has the molecular formula C17H18N2O3S and a molecular weight of 330.41 g/mol. Its IUPAC name is N-methyl-2-(3-oxo-1,4-benzoxazin-4-yl)-N-[(1S)-1-thiophen-2-ylethyl]acetamide.

Molecular Properties

Compound NameN-methyl-2-(3-oxo-1,4-benzoxazin-4-yl)-N-[(1S)-1-thiophen-2-ylethyl]acetamide
PubChem CID99866226
Molecular FormulaC17H18N2O3S
Molecular Weight330.41 g/mol
Exact Mass330.10
IUPAC NameN-methyl-2-(3-oxo-1,4-benzoxazin-4-yl)-N-[(1S)-1-thiophen-2-ylethyl]acetamide
SMILESC[C@@H](c1cccs1)N(C)C(=O)CN1C(=O)COc2ccccc21
InChIInChI=1S/C17H18N2O3S/c1-12(15-8-5-9-23-15)18(2)16(20)10-19-13-6-3-4-7-14(13)22-11-17(19)21/h3-9,12H,10-11H2,1-2H3/t12-/m0/s1
InChIKeyVYCGKDVGVCFFAS-LBPRGKRZSA-N
XLogP2.69
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-methyl-2-(3-oxo-1,4-benzoxazin-4-yl)-N-[(1S)-1-thiophen-2-ylethyl]acetamide?
The IUPAC name of N-methyl-2-(3-oxo-1,4-benzoxazin-4-yl)-N-[(1S)-1-thiophen-2-ylethyl]acetamide (CID 99866226) is N-methyl-2-(3-oxo-1,4-benzoxazin-4-yl)-N-[(1S)-1-thiophen-2-ylethyl]acetamide.
What is the SMILES notation for N-methyl-2-(3-oxo-1,4-benzoxazin-4-yl)-N-[(1S)-1-thiophen-2-ylethyl]acetamide?
The canonical SMILES for N-methyl-2-(3-oxo-1,4-benzoxazin-4-yl)-N-[(1S)-1-thiophen-2-ylethyl]acetamide is C[C@@H](c1cccs1)N(C)C(=O)CN1C(=O)COc2ccccc21.
What is the InChIKey of N-methyl-2-(3-oxo-1,4-benzoxazin-4-yl)-N-[(1S)-1-thiophen-2-ylethyl]acetamide?
The InChIKey is VYCGKDVGVCFFAS-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H18N2O3S/c1-12(15-8-5-9-23-15)18(2)16(20)10-19-13-6-3-4-7-14(13)22-11-17(19)21/h3-9,12H,10-11H2,1-2H3/t12-/m0/s1.
What are the key properties of N-methyl-2-(3-oxo-1,4-benzoxazin-4-yl)-N-[(1S)-1-thiophen-2-ylethyl]acetamide?
N-methyl-2-(3-oxo-1,4-benzoxazin-4-yl)-N-[(1S)-1-thiophen-2-ylethyl]acetamide has a molecular weight of 330.41 g/mol, XLogP of 2.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-(3-oxo-1,4-benzoxazin-4-yl)-N-[(1S)-1-thiophen-2-ylethyl]acetamide is sourced from PubChem (CID 99866226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).