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

C24H20ClN3O6S — CID 123199036

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

7-chloro-N-[[1-oxo-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]-1-benzothiophene-2-carboxamide (PubChem CID 123199036) has the molecular formula C24H20ClN3O6S and a molecular weight of 513.96 g/mol. Its IUPAC name is 7-chloro-N-[[1-oxo-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: 7-chloro-N-[[1-oxo-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]-1-benzothiophene-2-carboxamide
• PubChem CID: 123199036
• Molecular Formula: C24H20ClN3O6S
• Molecular Weight: 513.96 g/mol
• Exact Mass: 513.08
• IUPAC Name: 7-chloro-N-[[1-oxo-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]-1-benzothiophene-2-carboxamide
• SMILES: O=C(NCC1OC(=O)N2c3ccc(N4CCOCC4=O)cc3OCC12)c1cc2cccc(Cl)c2s1
• InChI: InChI=1S/C24H20ClN3O6S/c25-15-3-1-2-13-8-20(35-22(13)15)23(30)26-10-19-17-11-33-18-9-14(27-6-7-32-12-21(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)
• InChIKey: KVPBNLPMOYZNFW-UHFFFAOYSA-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 7-chloro-N-[[1-oxo-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]-1-benzothiophene-2-carboxamide?

The IUPAC name of 7-chloro-N-[[1-oxo-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]-1-benzothiophene-2-carboxamide (CID 123199036) is 7-chloro-N-[[1-oxo-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]-1-benzothiophene-2-carboxamide.

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

The canonical SMILES for 7-chloro-N-[[1-oxo-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]-1-benzothiophene-2-carboxamide is O=C(NCC1OC(=O)N2c3ccc(N4CCOCC4=O)cc3OCC12)c1cc2cccc(Cl)c2s1.

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

The InChIKey is KVPBNLPMOYZNFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN3O6S/c25-15-3-1-2-13-8-20(35-22(13)15)23(30)26-10-19-17-11-33-18-9-14(27-6-7-32-12-21(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).

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

7-chloro-N-[[1-oxo-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]-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 7-chloro-N-[[1-oxo-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 123199036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).