2-(heptylamino)-5-methyl-4-oxothieno[2,3-d][1,3]oxazine-6-carboxylic acid

C15H20N2O4S — CID 22053913

IUPAC2-(heptylamino)-5-methyl-4-oxothieno[2,3-d][1,3]oxazine-6-carboxylic acid
SMILESCCCCCCCNc1nc2sc(C(=O)O)c(C)c2c(=O)o1
InChIInChI=1S/C15H20N2O4S/c1-3-4-5-6-7-8-16-15-17-12-10(14(20)21-15)9(2)11(22-12)13(18)19/h3-8H2,1-2H3,(H,16,17)(H,18,19)
InChIKeySCQDEDVCGGYRDS-UHFFFAOYSA-N
MW324.40 g/mol
LogP3.64
Rot. Bonds8

About 2-(heptylamino)-5-methyl-4-oxothieno[2,3-d][1,3]oxazine-6-carboxylic acid

2-(heptylamino)-5-methyl-4-oxothieno[2,3-d][1,3]oxazine-6-carboxylic acid (PubChem CID 22053913) has the molecular formula C15H20N2O4S and a molecular weight of 324.40 g/mol. Its IUPAC name is 2-(heptylamino)-5-methyl-4-oxothieno[2,3-d][1,3]oxazine-6-carboxylic acid.

Molecular Properties

Compound Name2-(heptylamino)-5-methyl-4-oxothieno[2,3-d][1,3]oxazine-6-carboxylic acid
PubChem CID22053913
Molecular FormulaC15H20N2O4S
Molecular Weight324.40 g/mol
Exact Mass324.11
IUPAC Name2-(heptylamino)-5-methyl-4-oxothieno[2,3-d][1,3]oxazine-6-carboxylic acid
SMILESCCCCCCCNc1nc2sc(C(=O)O)c(C)c2c(=O)o1
InChIInChI=1S/C15H20N2O4S/c1-3-4-5-6-7-8-16-15-17-12-10(14(20)21-15)9(2)11(22-12)13(18)19/h3-8H2,1-2H3,(H,16,17)(H,18,19)
InChIKeySCQDEDVCGGYRDS-UHFFFAOYSA-N
XLogP3.64
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-(heptylamino)-5-methyl-4-oxothieno[2,3-d][1,3]oxazine-6-carboxylic acid with MolForge

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Related Compounds

N-hexadecyl-5-methyl-2-(octylamino)-4-oxothieno[2,3-d][1,3]oxazine-6-carboxamide
CID 21030791
5-methyl-2-(octylamino)-4-oxo-N-(4-phenylbutyl)thieno[2,3-d][1,3]oxazine-6-carboxamide
CID 21030726
5-methyl-2-octoxy-N-octyl-4-oxothieno[2,3-d][1,3]oxazine-6-carboxamide
CID 21030738
2-(hexadecylamino)thieno[2,3-d][1,3]oxazin-4-one
CID 10222144
octyl 5-methyl-2-(2-methylpropoxy)-4-oxothieno[2,3-d][1,3]oxazine-6-carboxylate
CID 21030804
2-(heptylamino)-3,1-benzoxazin-4-one
CID 54169928
benzyl 5-methyl-4-oxo-2-pentadecylthieno[2,3-d][1,3]oxazine-6-carboxylate
CID 21030742
3-[(5-methyl-4-oxo-2-propan-2-ylthieno[2,3-d][1,3]oxazine-6-carbonyl)amino]propanoic acid
CID 82033890
2-(pentylamino)-3,1-benzoxazin-4-one
CID 72702661
2-[(2-ethyl-5-methyl-4-oxothieno[2,3-d][1,3]oxazine-6-carbonyl)amino]butanoic acid
CID 82033883
3-[(5-carboxyfuran-2-yl)methyl]-5-methyl-4-oxo-2-propylthieno[2,3-d]pyrimidine-6-carboxylic acid
CID 28895956
4-hexyl-2-methyl-1,3-thiazole-5-carboxylic acid
CID 19885553

Frequently Asked Questions

What is the IUPAC name of 2-(heptylamino)-5-methyl-4-oxothieno[2,3-d][1,3]oxazine-6-carboxylic acid?
The IUPAC name of 2-(heptylamino)-5-methyl-4-oxothieno[2,3-d][1,3]oxazine-6-carboxylic acid (CID 22053913) is 2-(heptylamino)-5-methyl-4-oxothieno[2,3-d][1,3]oxazine-6-carboxylic acid.
What is the SMILES notation for 2-(heptylamino)-5-methyl-4-oxothieno[2,3-d][1,3]oxazine-6-carboxylic acid?
The canonical SMILES for 2-(heptylamino)-5-methyl-4-oxothieno[2,3-d][1,3]oxazine-6-carboxylic acid is CCCCCCCNc1nc2sc(C(=O)O)c(C)c2c(=O)o1.
What is the InChIKey of 2-(heptylamino)-5-methyl-4-oxothieno[2,3-d][1,3]oxazine-6-carboxylic acid?
The InChIKey is SCQDEDVCGGYRDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4S/c1-3-4-5-6-7-8-16-15-17-12-10(14(20)21-15)9(2)11(22-12)13(18)19/h3-8H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 2-(heptylamino)-5-methyl-4-oxothieno[2,3-d][1,3]oxazine-6-carboxylic acid?
2-(heptylamino)-5-methyl-4-oxothieno[2,3-d][1,3]oxazine-6-carboxylic acid has a molecular weight of 324.40 g/mol, XLogP of 3.64, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(heptylamino)-5-methyl-4-oxothieno[2,3-d][1,3]oxazine-6-carboxylic acid is sourced from PubChem (CID 22053913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).