ethyl (4S)-4-(furan-2-yl)-6-[[(2S)-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C21H23N3O4S — CID 96538184

About ethyl (4S)-4-(furan-2-yl)-6-[[(2S)-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl (4S)-4-(furan-2-yl)-6-[[(2S)-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 96538184) has the molecular formula C21H23N3O4S and a molecular weight of 413.50 g/mol. Its IUPAC name is ethyl (4S)-4-(furan-2-yl)-6-[[(2S)-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl (4S)-4-(furan-2-yl)-6-[[(2S)-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• PubChem CID: 96538184
• Molecular Formula: C21H23N3O4S
• Molecular Weight: 413.50 g/mol
• Exact Mass: 413.14
• IUPAC Name: ethyl (4S)-4-(furan-2-yl)-6-[[(2S)-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• SMILES: CCOC(=O)C1=C(CN2C[C@H](C)Sc3ccccc32)NC(=O)N[C@@H]1c1ccco1
• InChI: InChI=1S/C21H23N3O4S/c1-3-27-20(25)18-14(22-21(26)23-19(18)16-8-6-10-28-16)12-24-11-13(2)29-17-9-5-4-7-15(17)24/h4-10,13,19H,3,11-12H2,1-2H3,(H2,22,23,26)/t13-,19+/m0/s1
• InChIKey: FBWXVDBBZVZJSI-ORAYPTAESA-N
• XLogP: 3.45
• TPSA: 83.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.50
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-4-(furan-2-yl)-6-[[(2S)-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The IUPAC name of ethyl (4S)-4-(furan-2-yl)-6-[[(2S)-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 96538184) is ethyl (4S)-4-(furan-2-yl)-6-[[(2S)-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

What is the SMILES notation for ethyl (4S)-4-(furan-2-yl)-6-[[(2S)-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The canonical SMILES for ethyl (4S)-4-(furan-2-yl)-6-[[(2S)-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2C[C@H](C)Sc3ccccc32)NC(=O)N[C@@H]1c1ccco1.

What is the InChIKey of ethyl (4S)-4-(furan-2-yl)-6-[[(2S)-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The InChIKey is FBWXVDBBZVZJSI-ORAYPTAESA-N. The full InChI is InChI=1S/C21H23N3O4S/c1-3-27-20(25)18-14(22-21(26)23-19(18)16-8-6-10-28-16)12-24-11-13(2)29-17-9-5-4-7-15(17)24/h4-10,13,19H,3,11-12H2,1-2H3,(H2,22,23,26)/t13-,19+/m0/s1.

What are the key properties of ethyl (4S)-4-(furan-2-yl)-6-[[(2S)-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

ethyl (4S)-4-(furan-2-yl)-6-[[(2S)-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 413.50 g/mol, XLogP of 3.45, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (4S)-4-(furan-2-yl)-6-[[(2S)-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 96538184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).