5-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]thieno[3,2-b]pyridin-7-yl]-4-(5-tert-butylsulfonyl-5-azaspiro[3.4]octan-7-yl)-7-chloro-1,4-benzoxazin-3-one

C33H44ClN3O5S2Si — CID 164871668

IUPAC5-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]thieno[3,2-b]pyridin-7-yl]-4-(5-tert-butylsulfonyl-5-azaspiro[3.4]octan-7-yl)-7-chloro-1,4-benzoxazin-3-one
SMILESCC(C)(C)[Si](C)(C)OCc1cc2nccc(-c3cc(Cl)cc4c3N(C3CN(S(=O)(=O)C(C)(C)C)C5(CCC5)C3)C(=O)CO4)c2s1
InChIInChI=1S/C33H44ClN3O5S2Si/c1-31(2,3)44(39,40)36-18-22(17-33(36)11-9-12-33)37-28(38)20-41-27-15-21(34)14-25(29(27)37)24-10-13-35-26-16-23(43-30(24)26)19-42-45(7,8)32(4,5)6/h10,13-16,22H,9,11-12,17-20H2,1-8H3
InChIKeyQPKNWFODCSDNEZ-UHFFFAOYSA-N
MW690.40 g/mol
LogP7.99
Rot. Bonds6

About 5-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]thieno[3,2-b]pyridin-7-yl]-4-(5-tert-butylsulfonyl-5-azaspiro[3.4]octan-7-yl)-7-chloro-1,4-benzoxazin-3-one

5-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]thieno[3,2-b]pyridin-7-yl]-4-(5-tert-butylsulfonyl-5-azaspiro[3.4]octan-7-yl)-7-chloro-1,4-benzoxazin-3-one (PubChem CID 164871668) has the molecular formula C33H44ClN3O5S2Si and a molecular weight of 690.40 g/mol. Its IUPAC name is 5-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]thieno[3,2-b]pyridin-7-yl]-4-(5-tert-butylsulfonyl-5-azaspiro[3.4]octan-7-yl)-7-chloro-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name5-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]thieno[3,2-b]pyridin-7-yl]-4-(5-tert-butylsulfonyl-5-azaspiro[3.4]octan-7-yl)-7-chloro-1,4-benzoxazin-3-one
PubChem CID164871668
Molecular FormulaC33H44ClN3O5S2Si
Molecular Weight690.40 g/mol
Exact Mass689.22
IUPAC Name5-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]thieno[3,2-b]pyridin-7-yl]-4-(5-tert-butylsulfonyl-5-azaspiro[3.4]octan-7-yl)-7-chloro-1,4-benzoxazin-3-one
SMILESCC(C)(C)[Si](C)(C)OCc1cc2nccc(-c3cc(Cl)cc4c3N(C3CN(S(=O)(=O)C(C)(C)C)C5(CCC5)C3)C(=O)CO4)c2s1
InChIInChI=1S/C33H44ClN3O5S2Si/c1-31(2,3)44(39,40)36-18-22(17-33(36)11-9-12-33)37-28(38)20-41-27-15-21(34)14-25(29(27)37)24-10-13-35-26-16-23(43-30(24)26)19-42-45(7,8)32(4,5)6/h10,13-16,22H,9,11-12,17-20H2,1-8H3
InChIKeyQPKNWFODCSDNEZ-UHFFFAOYSA-N
XLogP7.99
TPSA89.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.40
LogP ≤ 57.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]thieno[3,2-b]pyridin-7-yl]-4-(5-tert-butylsulfonyl-5-azaspiro[3.4]octan-7-yl)-7-chloro-1,4-benzoxazin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]thieno[3,2-b]pyridin-7-yl]-4-(5-tert-butylsulfonyl-5-azaspiro[3.4]octan-7-yl)-7-chloro-1,4-benzoxazin-3-one?
The IUPAC name of 5-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]thieno[3,2-b]pyridin-7-yl]-4-(5-tert-butylsulfonyl-5-azaspiro[3.4]octan-7-yl)-7-chloro-1,4-benzoxazin-3-one (CID 164871668) is 5-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]thieno[3,2-b]pyridin-7-yl]-4-(5-tert-butylsulfonyl-5-azaspiro[3.4]octan-7-yl)-7-chloro-1,4-benzoxazin-3-one.
What is the SMILES notation for 5-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]thieno[3,2-b]pyridin-7-yl]-4-(5-tert-butylsulfonyl-5-azaspiro[3.4]octan-7-yl)-7-chloro-1,4-benzoxazin-3-one?
The canonical SMILES for 5-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]thieno[3,2-b]pyridin-7-yl]-4-(5-tert-butylsulfonyl-5-azaspiro[3.4]octan-7-yl)-7-chloro-1,4-benzoxazin-3-one is CC(C)(C)[Si](C)(C)OCc1cc2nccc(-c3cc(Cl)cc4c3N(C3CN(S(=O)(=O)C(C)(C)C)C5(CCC5)C3)C(=O)CO4)c2s1.
What is the InChIKey of 5-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]thieno[3,2-b]pyridin-7-yl]-4-(5-tert-butylsulfonyl-5-azaspiro[3.4]octan-7-yl)-7-chloro-1,4-benzoxazin-3-one?
The InChIKey is QPKNWFODCSDNEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44ClN3O5S2Si/c1-31(2,3)44(39,40)36-18-22(17-33(36)11-9-12-33)37-28(38)20-41-27-15-21(34)14-25(29(27)37)24-10-13-35-26-16-23(43-30(24)26)19-42-45(7,8)32(4,5)6/h10,13-16,22H,9,11-12,17-20H2,1-8H3.
What are the key properties of 5-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]thieno[3,2-b]pyridin-7-yl]-4-(5-tert-butylsulfonyl-5-azaspiro[3.4]octan-7-yl)-7-chloro-1,4-benzoxazin-3-one?
5-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]thieno[3,2-b]pyridin-7-yl]-4-(5-tert-butylsulfonyl-5-azaspiro[3.4]octan-7-yl)-7-chloro-1,4-benzoxazin-3-one has a molecular weight of 690.40 g/mol, XLogP of 7.99, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]thieno[3,2-b]pyridin-7-yl]-4-(5-tert-butylsulfonyl-5-azaspiro[3.4]octan-7-yl)-7-chloro-1,4-benzoxazin-3-one is sourced from PubChem (CID 164871668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).