ethyl (4S)-2-amino-7,7-dimethyl-4-(5-methylthiophen-2-yl)-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate

C19H23NO4S — CID 1050521

About ethyl (4S)-2-amino-7,7-dimethyl-4-(5-methylthiophen-2-yl)-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate

ethyl (4S)-2-amino-7,7-dimethyl-4-(5-methylthiophen-2-yl)-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate (PubChem CID 1050521) has the molecular formula C19H23NO4S and a molecular weight of 361.46 g/mol. Its IUPAC name is ethyl (4S)-2-amino-7,7-dimethyl-4-(5-methylthiophen-2-yl)-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (4S)-2-amino-7,7-dimethyl-4-(5-methylthiophen-2-yl)-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
• PubChem CID: 1050521
• Molecular Formula: C19H23NO4S
• Molecular Weight: 361.46 g/mol
• Exact Mass: 361.13
• IUPAC Name: ethyl (4S)-2-amino-7,7-dimethyl-4-(5-methylthiophen-2-yl)-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
• SMILES: CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(C)s1
• InChI: InChI=1S/C19H23NO4S/c1-5-23-18(22)16-15(13-7-6-10(2)25-13)14-11(21)8-19(3,4)9-12(14)24-17(16)20/h6-7,15H,5,8-9,20H2,1-4H3/t15-/m0/s1
• InChIKey: VBEXFWRLGWGEFT-HNNXBMFYSA-N
• XLogP: 3.55
• TPSA: 78.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	361.46
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-2-amino-7,7-dimethyl-4-(5-methylthiophen-2-yl)-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate?

The IUPAC name of ethyl (4S)-2-amino-7,7-dimethyl-4-(5-methylthiophen-2-yl)-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate (CID 1050521) is ethyl (4S)-2-amino-7,7-dimethyl-4-(5-methylthiophen-2-yl)-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate.

What is the SMILES notation for ethyl (4S)-2-amino-7,7-dimethyl-4-(5-methylthiophen-2-yl)-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate?

The canonical SMILES for ethyl (4S)-2-amino-7,7-dimethyl-4-(5-methylthiophen-2-yl)-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate is CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(C)s1.

What is the InChIKey of ethyl (4S)-2-amino-7,7-dimethyl-4-(5-methylthiophen-2-yl)-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate?

The InChIKey is VBEXFWRLGWGEFT-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H23NO4S/c1-5-23-18(22)16-15(13-7-6-10(2)25-13)14-11(21)8-19(3,4)9-12(14)24-17(16)20/h6-7,15H,5,8-9,20H2,1-4H3/t15-/m0/s1.

What are the key properties of ethyl (4S)-2-amino-7,7-dimethyl-4-(5-methylthiophen-2-yl)-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate?

ethyl (4S)-2-amino-7,7-dimethyl-4-(5-methylthiophen-2-yl)-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate has a molecular weight of 361.46 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (4S)-2-amino-7,7-dimethyl-4-(5-methylthiophen-2-yl)-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate is sourced from PubChem (CID 1050521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).