dimethyl 3-methyl-5-[[2-[6-(2-methyl-1,3-thiazol-4-yl)-3-oxo-1,4-benzoxazin-4-yl]acetyl]amino]thiophene-2,4-dicarboxylate

C23H21N3O7S2 — CID 28695873

About dimethyl 3-methyl-5-[[2-[6-(2-methyl-1,3-thiazol-4-yl)-3-oxo-1,4-benzoxazin-4-yl]acetyl]amino]thiophene-2,4-dicarboxylate

dimethyl 3-methyl-5-[[2-[6-(2-methyl-1,3-thiazol-4-yl)-3-oxo-1,4-benzoxazin-4-yl]acetyl]amino]thiophene-2,4-dicarboxylate (PubChem CID 28695873) has the molecular formula C23H21N3O7S2 and a molecular weight of 515.57 g/mol. Its IUPAC name is dimethyl 3-methyl-5-[[2-[6-(2-methyl-1,3-thiazol-4-yl)-3-oxo-1,4-benzoxazin-4-yl]acetyl]amino]thiophene-2,4-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl 3-methyl-5-[[2-[6-(2-methyl-1,3-thiazol-4-yl)-3-oxo-1,4-benzoxazin-4-yl]acetyl]amino]thiophene-2,4-dicarboxylate
• PubChem CID: 28695873
• Molecular Formula: C23H21N3O7S2
• Molecular Weight: 515.57 g/mol
• Exact Mass: 515.08
• IUPAC Name: dimethyl 3-methyl-5-[[2-[6-(2-methyl-1,3-thiazol-4-yl)-3-oxo-1,4-benzoxazin-4-yl]acetyl]amino]thiophene-2,4-dicarboxylate
• SMILES: COC(=O)c1sc(NC(=O)CN2C(=O)COc3ccc(-c4csc(C)n4)cc32)c(C(=O)OC)c1C
• InChI: InChI=1S/C23H21N3O7S2/c1-11-19(22(29)31-3)21(35-20(11)23(30)32-4)25-17(27)8-26-15-7-13(14-10-34-12(2)24-14)5-6-16(15)33-9-18(26)28/h5-7,10H,8-9H2,1-4H3,(H,25,27)
• InChIKey: HPRRGGSDLQNLHN-UHFFFAOYSA-N
• XLogP: 3.43
• TPSA: 124.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.57
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-methyl-5-[[2-[6-(2-methyl-1,3-thiazol-4-yl)-3-oxo-1,4-benzoxazin-4-yl]acetyl]amino]thiophene-2,4-dicarboxylate?

The IUPAC name of dimethyl 3-methyl-5-[[2-[6-(2-methyl-1,3-thiazol-4-yl)-3-oxo-1,4-benzoxazin-4-yl]acetyl]amino]thiophene-2,4-dicarboxylate (CID 28695873) is dimethyl 3-methyl-5-[[2-[6-(2-methyl-1,3-thiazol-4-yl)-3-oxo-1,4-benzoxazin-4-yl]acetyl]amino]thiophene-2,4-dicarboxylate.

What is the SMILES notation for dimethyl 3-methyl-5-[[2-[6-(2-methyl-1,3-thiazol-4-yl)-3-oxo-1,4-benzoxazin-4-yl]acetyl]amino]thiophene-2,4-dicarboxylate?

The canonical SMILES for dimethyl 3-methyl-5-[[2-[6-(2-methyl-1,3-thiazol-4-yl)-3-oxo-1,4-benzoxazin-4-yl]acetyl]amino]thiophene-2,4-dicarboxylate is COC(=O)c1sc(NC(=O)CN2C(=O)COc3ccc(-c4csc(C)n4)cc32)c(C(=O)OC)c1C.

What is the InChIKey of dimethyl 3-methyl-5-[[2-[6-(2-methyl-1,3-thiazol-4-yl)-3-oxo-1,4-benzoxazin-4-yl]acetyl]amino]thiophene-2,4-dicarboxylate?

The InChIKey is HPRRGGSDLQNLHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O7S2/c1-11-19(22(29)31-3)21(35-20(11)23(30)32-4)25-17(27)8-26-15-7-13(14-10-34-12(2)24-14)5-6-16(15)33-9-18(26)28/h5-7,10H,8-9H2,1-4H3,(H,25,27).

What are the key properties of dimethyl 3-methyl-5-[[2-[6-(2-methyl-1,3-thiazol-4-yl)-3-oxo-1,4-benzoxazin-4-yl]acetyl]amino]thiophene-2,4-dicarboxylate?

dimethyl 3-methyl-5-[[2-[6-(2-methyl-1,3-thiazol-4-yl)-3-oxo-1,4-benzoxazin-4-yl]acetyl]amino]thiophene-2,4-dicarboxylate has a molecular weight of 515.57 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 3-methyl-5-[[2-[6-(2-methyl-1,3-thiazol-4-yl)-3-oxo-1,4-benzoxazin-4-yl]acetyl]amino]thiophene-2,4-dicarboxylate is sourced from PubChem (CID 28695873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).