N-[[(3S,3aS)-1-oxo-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]-3,6-dichloro-1-benzothiophene-2-carboxamide

C24H19Cl2N3O6S — CID 118519588

About N-[[(3S,3aS)-1-oxo-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]-3,6-dichloro-1-benzothiophene-2-carboxamide

N-[[(3S,3aS)-1-oxo-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]-3,6-dichloro-1-benzothiophene-2-carboxamide (PubChem CID 118519588) has the molecular formula C24H19Cl2N3O6S and a molecular weight of 548.40 g/mol. Its IUPAC name is N-[[(3S,3aS)-1-oxo-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]-3,6-dichloro-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[[(3S,3aS)-1-oxo-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]-3,6-dichloro-1-benzothiophene-2-carboxamide
• PubChem CID: 118519588
• Molecular Formula: C24H19Cl2N3O6S
• Molecular Weight: 548.40 g/mol
• Exact Mass: 547.04
• IUPAC Name: N-[[(3S,3aS)-1-oxo-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]-3,6-dichloro-1-benzothiophene-2-carboxamide
• SMILES: O=C(NC[C@@H]1OC(=O)N2c3ccc(N4CCOCC4=O)cc3OC[C@@H]12)c1sc2cc(Cl)ccc2c1Cl
• InChI: InChI=1S/C24H19Cl2N3O6S/c25-12-1-3-14-19(7-12)36-22(21(14)26)23(31)27-9-18-16-10-34-17-8-13(28-5-6-33-11-20(28)30)2-4-15(17)29(16)24(32)35-18/h1-4,7-8,16,18H,5-6,9-11H2,(H,27,31)/t16-,18-/m0/s1
• InChIKey: GZHJPIJXDYADJN-WMZOPIPTSA-N
• XLogP: 4.09
• TPSA: 97.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.40
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[[(3S,3aS)-1-oxo-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]-3,6-dichloro-1-benzothiophene-2-carboxamide?

The IUPAC name of N-[[(3S,3aS)-1-oxo-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]-3,6-dichloro-1-benzothiophene-2-carboxamide (CID 118519588) is N-[[(3S,3aS)-1-oxo-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]-3,6-dichloro-1-benzothiophene-2-carboxamide.

What is the SMILES notation for N-[[(3S,3aS)-1-oxo-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]-3,6-dichloro-1-benzothiophene-2-carboxamide?

The canonical SMILES for N-[[(3S,3aS)-1-oxo-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]-3,6-dichloro-1-benzothiophene-2-carboxamide is O=C(NC[C@@H]1OC(=O)N2c3ccc(N4CCOCC4=O)cc3OC[C@@H]12)c1sc2cc(Cl)ccc2c1Cl.

What is the InChIKey of N-[[(3S,3aS)-1-oxo-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]-3,6-dichloro-1-benzothiophene-2-carboxamide?

The InChIKey is GZHJPIJXDYADJN-WMZOPIPTSA-N. The full InChI is InChI=1S/C24H19Cl2N3O6S/c25-12-1-3-14-19(7-12)36-22(21(14)26)23(31)27-9-18-16-10-34-17-8-13(28-5-6-33-11-20(28)30)2-4-15(17)29(16)24(32)35-18/h1-4,7-8,16,18H,5-6,9-11H2,(H,27,31)/t16-,18-/m0/s1.

What are the key properties of N-[[(3S,3aS)-1-oxo-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]-3,6-dichloro-1-benzothiophene-2-carboxamide?

N-[[(3S,3aS)-1-oxo-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]-3,6-dichloro-1-benzothiophene-2-carboxamide has a molecular weight of 548.40 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(3S,3aS)-1-oxo-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]-3,6-dichloro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 118519588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).