methyl 2-amino-4-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)thiophene-3-carboxylate

C15H14N2O4S — CID 39079228

IUPACmethyl 2-amino-4-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)thiophene-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc3c(c2)N(C)C(=O)CO3)csc1N
InChIInChI=1S/C15H14N2O4S/c1-17-10-5-8(3-4-11(10)21-6-12(17)18)9-7-22-14(16)13(9)15(19)20-2/h3-5,7H,6,16H2,1-2H3
InChIKeyVJHPNWXNZYMCDK-UHFFFAOYSA-N
MW318.35 g/mol
LogP2.14
Rot. Bonds2

About methyl 2-amino-4-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)thiophene-3-carboxylate

methyl 2-amino-4-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)thiophene-3-carboxylate (PubChem CID 39079228) has the molecular formula C15H14N2O4S and a molecular weight of 318.35 g/mol. Its IUPAC name is methyl 2-amino-4-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-amino-4-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)thiophene-3-carboxylate
PubChem CID39079228
Molecular FormulaC15H14N2O4S
Molecular Weight318.35 g/mol
Exact Mass318.07
IUPAC Namemethyl 2-amino-4-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)thiophene-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc3c(c2)N(C)C(=O)CO3)csc1N
InChIInChI=1S/C15H14N2O4S/c1-17-10-5-8(3-4-11(10)21-6-12(17)18)9-7-22-14(16)13(9)15(19)20-2/h3-5,7H,6,16H2,1-2H3
InChIKeyVJHPNWXNZYMCDK-UHFFFAOYSA-N
XLogP2.14
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.35
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-amino-4-(3,4-dimethoxyphenyl)thiophene-3-carboxylate
CID 874645
6-(4-methoxyphenyl)-4-methyl-1,4-benzoxazin-3-one
CID 117001096
methyl 2-amino-2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)acetate
CID 116856936
N-[4-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]propanamide
CID 16876643
4-methyl-3-oxo-1,4-benzoxazine-6-carboxamide
CID 82492126
methyl 2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butanoate
CID 116964415
N-[4-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]butanamide
CID 20995344
6-hydroperoxy-4-methyl-1,4-benzoxazin-3-one
CID 118920596
6-(6-amino-2-methylpyrimidin-4-yl)-4-methyl-1,4-benzoxazin-3-one
CID 96667520
methyl 3-[(4-methyl-3-oxo-1,4-benzoxazine-6-carbonyl)amino]benzoate
CID 110763913
4-chloro-N-[4-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]benzamide
CID 22694411
ethyl 2-amino-4-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-5-methylthiophene-3-carboxylate
CID 39079152

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-4-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)thiophene-3-carboxylate?
The IUPAC name of methyl 2-amino-4-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)thiophene-3-carboxylate (CID 39079228) is methyl 2-amino-4-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-amino-4-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)thiophene-3-carboxylate?
The canonical SMILES for methyl 2-amino-4-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)thiophene-3-carboxylate is COC(=O)c1c(-c2ccc3c(c2)N(C)C(=O)CO3)csc1N.
What is the InChIKey of methyl 2-amino-4-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)thiophene-3-carboxylate?
The InChIKey is VJHPNWXNZYMCDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O4S/c1-17-10-5-8(3-4-11(10)21-6-12(17)18)9-7-22-14(16)13(9)15(19)20-2/h3-5,7H,6,16H2,1-2H3.
What are the key properties of methyl 2-amino-4-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)thiophene-3-carboxylate?
methyl 2-amino-4-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)thiophene-3-carboxylate has a molecular weight of 318.35 g/mol, XLogP of 2.14, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-4-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)thiophene-3-carboxylate is sourced from PubChem (CID 39079228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).