2-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(thiophen-2-ylmethyl)propanamide

C17H18N2O3S — CID 4694891

IUPAC2-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(thiophen-2-ylmethyl)propanamide
SMILESCc1ccc2c(c1)N(C(C)C(=O)NCc1cccs1)C(=O)CO2
InChIInChI=1S/C17H18N2O3S/c1-11-5-6-15-14(8-11)19(16(20)10-22-15)12(2)17(21)18-9-13-4-3-7-23-13/h3-8,12H,9-10H2,1-2H3,(H,18,21)
InChIKeyMRHOWXODTULEDY-UHFFFAOYSA-N
MW330.41 g/mol
LogP2.49
Rot. Bonds4

About 2-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(thiophen-2-ylmethyl)propanamide

2-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(thiophen-2-ylmethyl)propanamide (PubChem CID 4694891) has the molecular formula C17H18N2O3S and a molecular weight of 330.41 g/mol. Its IUPAC name is 2-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(thiophen-2-ylmethyl)propanamide.

Molecular Properties

Compound Name2-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(thiophen-2-ylmethyl)propanamide
PubChem CID4694891
Molecular FormulaC17H18N2O3S
Molecular Weight330.41 g/mol
Exact Mass330.10
IUPAC Name2-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(thiophen-2-ylmethyl)propanamide
SMILESCc1ccc2c(c1)N(C(C)C(=O)NCc1cccs1)C(=O)CO2
InChIInChI=1S/C17H18N2O3S/c1-11-5-6-15-14(8-11)19(16(20)10-22-15)12(2)17(21)18-9-13-4-3-7-23-13/h3-8,12H,9-10H2,1-2H3,(H,18,21)
InChIKeyMRHOWXODTULEDY-UHFFFAOYSA-N
XLogP2.49
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(thiophen-2-ylmethyl)propanamide?
The IUPAC name of 2-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(thiophen-2-ylmethyl)propanamide (CID 4694891) is 2-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(thiophen-2-ylmethyl)propanamide.
What is the SMILES notation for 2-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(thiophen-2-ylmethyl)propanamide?
The canonical SMILES for 2-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(thiophen-2-ylmethyl)propanamide is Cc1ccc2c(c1)N(C(C)C(=O)NCc1cccs1)C(=O)CO2.
What is the InChIKey of 2-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(thiophen-2-ylmethyl)propanamide?
The InChIKey is MRHOWXODTULEDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3S/c1-11-5-6-15-14(8-11)19(16(20)10-22-15)12(2)17(21)18-9-13-4-3-7-23-13/h3-8,12H,9-10H2,1-2H3,(H,18,21).
What are the key properties of 2-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(thiophen-2-ylmethyl)propanamide?
2-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(thiophen-2-ylmethyl)propanamide has a molecular weight of 330.41 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(thiophen-2-ylmethyl)propanamide is sourced from PubChem (CID 4694891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).