1-[[7-[7-chloro-4-[(3R,5S)-5-(hydroxymethyl)oxolan-3-yl]-2,3-dihydro-1,4-benzoxazin-5-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione

C25H24ClN3O5S — CID 171575119

IUPAC1-[[7-[7-chloro-4-[(3R,5S)-5-(hydroxymethyl)oxolan-3-yl]-2,3-dihydro-1,4-benzoxazin-5-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione
SMILESO=C1CCC(=O)N1Cc1cc2nccc(-c3cc(Cl)cc4c3N([C@H]3CO[C@H](CO)C3)CCO4)c2s1
InChIInChI=1S/C25H24ClN3O5S/c26-14-7-19(24-21(8-14)33-6-5-28(24)15-9-16(12-30)34-13-15)18-3-4-27-20-10-17(35-25(18)20)11-29-22(31)1-2-23(29)32/h3-4,7-8,10,15-16,30H,1-2,5-6,9,11-13H2/t15-,16+/m1/s1
InChIKeyKGBLCWTZSJOFNP-CVEARBPZSA-N
MW514.00 g/mol
LogP3.61
Rot. Bonds5

About 1-[[7-[7-chloro-4-[(3R,5S)-5-(hydroxymethyl)oxolan-3-yl]-2,3-dihydro-1,4-benzoxazin-5-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione

1-[[7-[7-chloro-4-[(3R,5S)-5-(hydroxymethyl)oxolan-3-yl]-2,3-dihydro-1,4-benzoxazin-5-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione (PubChem CID 171575119) has the molecular formula C25H24ClN3O5S and a molecular weight of 514.00 g/mol. Its IUPAC name is 1-[[7-[7-chloro-4-[(3R,5S)-5-(hydroxymethyl)oxolan-3-yl]-2,3-dihydro-1,4-benzoxazin-5-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[[7-[7-chloro-4-[(3R,5S)-5-(hydroxymethyl)oxolan-3-yl]-2,3-dihydro-1,4-benzoxazin-5-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione
PubChem CID171575119
Molecular FormulaC25H24ClN3O5S
Molecular Weight514.00 g/mol
Exact Mass513.11
IUPAC Name1-[[7-[7-chloro-4-[(3R,5S)-5-(hydroxymethyl)oxolan-3-yl]-2,3-dihydro-1,4-benzoxazin-5-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione
SMILESO=C1CCC(=O)N1Cc1cc2nccc(-c3cc(Cl)cc4c3N([C@H]3CO[C@H](CO)C3)CCO4)c2s1
InChIInChI=1S/C25H24ClN3O5S/c26-14-7-19(24-21(8-14)33-6-5-28(24)15-9-16(12-30)34-13-15)18-3-4-27-20-10-17(35-25(18)20)11-29-22(31)1-2-23(29)32/h3-4,7-8,10,15-16,30H,1-2,5-6,9,11-13H2/t15-,16+/m1/s1
InChIKeyKGBLCWTZSJOFNP-CVEARBPZSA-N
XLogP3.61
TPSA92.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.00
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[7-[7-chloro-4-[(3R,5S)-5-(hydroxymethyl)oxolan-3-yl]-2,3-dihydro-1,4-benzoxazin-5-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione?
The IUPAC name of 1-[[7-[7-chloro-4-[(3R,5S)-5-(hydroxymethyl)oxolan-3-yl]-2,3-dihydro-1,4-benzoxazin-5-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione (CID 171575119) is 1-[[7-[7-chloro-4-[(3R,5S)-5-(hydroxymethyl)oxolan-3-yl]-2,3-dihydro-1,4-benzoxazin-5-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-[[7-[7-chloro-4-[(3R,5S)-5-(hydroxymethyl)oxolan-3-yl]-2,3-dihydro-1,4-benzoxazin-5-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione?
The canonical SMILES for 1-[[7-[7-chloro-4-[(3R,5S)-5-(hydroxymethyl)oxolan-3-yl]-2,3-dihydro-1,4-benzoxazin-5-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione is O=C1CCC(=O)N1Cc1cc2nccc(-c3cc(Cl)cc4c3N([C@H]3CO[C@H](CO)C3)CCO4)c2s1.
What is the InChIKey of 1-[[7-[7-chloro-4-[(3R,5S)-5-(hydroxymethyl)oxolan-3-yl]-2,3-dihydro-1,4-benzoxazin-5-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione?
The InChIKey is KGBLCWTZSJOFNP-CVEARBPZSA-N. The full InChI is InChI=1S/C25H24ClN3O5S/c26-14-7-19(24-21(8-14)33-6-5-28(24)15-9-16(12-30)34-13-15)18-3-4-27-20-10-17(35-25(18)20)11-29-22(31)1-2-23(29)32/h3-4,7-8,10,15-16,30H,1-2,5-6,9,11-13H2/t15-,16+/m1/s1.
What are the key properties of 1-[[7-[7-chloro-4-[(3R,5S)-5-(hydroxymethyl)oxolan-3-yl]-2,3-dihydro-1,4-benzoxazin-5-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione?
1-[[7-[7-chloro-4-[(3R,5S)-5-(hydroxymethyl)oxolan-3-yl]-2,3-dihydro-1,4-benzoxazin-5-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione has a molecular weight of 514.00 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[7-[7-chloro-4-[(3R,5S)-5-(hydroxymethyl)oxolan-3-yl]-2,3-dihydro-1,4-benzoxazin-5-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 171575119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).