2-methyl-3-oxo-N-(thian-4-yl)-4H-1,4-benzoxazine-2-carboxamide

C15H18N2O3S — CID 56686379

IUPAC2-methyl-3-oxo-N-(thian-4-yl)-4H-1,4-benzoxazine-2-carboxamide
SMILESCC1(C(=O)NC2CCSCC2)Oc2ccccc2NC1=O
InChIInChI=1S/C15H18N2O3S/c1-15(13(18)16-10-6-8-21-9-7-10)14(19)17-11-4-2-3-5-12(11)20-15/h2-5,10H,6-9H2,1H3,(H,16,18)(H,17,19)
InChIKeyDYELFXCDZIXSTL-UHFFFAOYSA-N
MW306.39 g/mol
LogP1.79
Rot. Bonds2

About 2-methyl-3-oxo-N-(thian-4-yl)-4H-1,4-benzoxazine-2-carboxamide

2-methyl-3-oxo-N-(thian-4-yl)-4H-1,4-benzoxazine-2-carboxamide (PubChem CID 56686379) has the molecular formula C15H18N2O3S and a molecular weight of 306.39 g/mol. Its IUPAC name is 2-methyl-3-oxo-N-(thian-4-yl)-4H-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name2-methyl-3-oxo-N-(thian-4-yl)-4H-1,4-benzoxazine-2-carboxamide
PubChem CID56686379
Molecular FormulaC15H18N2O3S
Molecular Weight306.39 g/mol
Exact Mass306.10
IUPAC Name2-methyl-3-oxo-N-(thian-4-yl)-4H-1,4-benzoxazine-2-carboxamide
SMILESCC1(C(=O)NC2CCSCC2)Oc2ccccc2NC1=O
InChIInChI=1S/C15H18N2O3S/c1-15(13(18)16-10-6-8-21-9-7-10)14(19)17-11-4-2-3-5-12(11)20-15/h2-5,10H,6-9H2,1H3,(H,16,18)(H,17,19)
InChIKeyDYELFXCDZIXSTL-UHFFFAOYSA-N
XLogP1.79
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-oxo-N-(thian-4-yl)-4H-1,4-benzoxazine-2-carboxamide?
The IUPAC name of 2-methyl-3-oxo-N-(thian-4-yl)-4H-1,4-benzoxazine-2-carboxamide (CID 56686379) is 2-methyl-3-oxo-N-(thian-4-yl)-4H-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for 2-methyl-3-oxo-N-(thian-4-yl)-4H-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for 2-methyl-3-oxo-N-(thian-4-yl)-4H-1,4-benzoxazine-2-carboxamide is CC1(C(=O)NC2CCSCC2)Oc2ccccc2NC1=O.
What is the InChIKey of 2-methyl-3-oxo-N-(thian-4-yl)-4H-1,4-benzoxazine-2-carboxamide?
The InChIKey is DYELFXCDZIXSTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3S/c1-15(13(18)16-10-6-8-21-9-7-10)14(19)17-11-4-2-3-5-12(11)20-15/h2-5,10H,6-9H2,1H3,(H,16,18)(H,17,19).
What are the key properties of 2-methyl-3-oxo-N-(thian-4-yl)-4H-1,4-benzoxazine-2-carboxamide?
2-methyl-3-oxo-N-(thian-4-yl)-4H-1,4-benzoxazine-2-carboxamide has a molecular weight of 306.39 g/mol, XLogP of 1.79, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-oxo-N-(thian-4-yl)-4H-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 56686379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).