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]-4-chloro-1-benzothiophene-2-carboxamide

C24H20ClN3O6S — CID 118519581

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]-4-chloro-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]-4-chloro-1-benzothiophene-2-carboxamide (PubChem CID 118519581) has the molecular formula C24H20ClN3O6S and a molecular weight of 513.96 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]-4-chloro-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]-4-chloro-1-benzothiophene-2-carboxamide
• PubChem CID: 118519581
• Molecular Formula: C24H20ClN3O6S
• Molecular Weight: 513.96 g/mol
• Exact Mass: 513.08
• 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]-4-chloro-1-benzothiophene-2-carboxamide
• SMILES: O=C(NC[C@@H]1OC(=O)N2c3ccc(N4CCOCC4=O)cc3OC[C@@H]12)c1cc2c(Cl)cccc2s1
• InChI: InChI=1S/C24H20ClN3O6S/c25-15-2-1-3-20-14(15)9-21(35-20)23(30)26-10-19-17-11-33-18-8-13(27-6-7-32-12-22(27)29)4-5-16(18)28(17)24(31)34-19/h1-5,8-9,17,19H,6-7,10-12H2,(H,26,30)/t17-,19-/m0/s1
• InChIKey: VZBDNOAPUHGUFY-HKUYNNGSSA-N
• XLogP: 3.43
• TPSA: 97.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.96
LogP ≤ 5	3.43
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]-4-chloro-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]-4-chloro-1-benzothiophene-2-carboxamide (CID 118519581) 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]-4-chloro-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]-4-chloro-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]-4-chloro-1-benzothiophene-2-carboxamide is O=C(NC[C@@H]1OC(=O)N2c3ccc(N4CCOCC4=O)cc3OC[C@@H]12)c1cc2c(Cl)cccc2s1.

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]-4-chloro-1-benzothiophene-2-carboxamide?

The InChIKey is VZBDNOAPUHGUFY-HKUYNNGSSA-N. The full InChI is InChI=1S/C24H20ClN3O6S/c25-15-2-1-3-20-14(15)9-21(35-20)23(30)26-10-19-17-11-33-18-8-13(27-6-7-32-12-22(27)29)4-5-16(18)28(17)24(31)34-19/h1-5,8-9,17,19H,6-7,10-12H2,(H,26,30)/t17-,19-/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]-4-chloro-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]-4-chloro-1-benzothiophene-2-carboxamide has a molecular weight of 513.96 g/mol, XLogP of 3.43, 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]-4-chloro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 118519581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).