tert-butyl-[[7-[4-(5-tert-butylsulfonyl-2-oxa-5-azaspiro[3.4]octan-7-yl)-7-chloro-2,3-dihydro-1,4-benzoxazin-5-yl]thieno[3,2-b]pyridin-2-yl]methoxy]-dimethylsilane

C32H44ClN3O5S2Si — CID 164871489

IUPACtert-butyl-[[7-[4-(5-tert-butylsulfonyl-2-oxa-5-azaspiro[3.4]octan-7-yl)-7-chloro-2,3-dihydro-1,4-benzoxazin-5-yl]thieno[3,2-b]pyridin-2-yl]methoxy]-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)OCc1cc2nccc(-c3cc(Cl)cc4c3N(C3CN(S(=O)(=O)C(C)(C)C)C5(COC5)C3)CCO4)c2s1
InChIInChI=1S/C32H44ClN3O5S2Si/c1-30(2,3)43(37,38)36-17-22(16-32(36)19-39-20-32)35-11-12-40-27-14-21(33)13-25(28(27)35)24-9-10-34-26-15-23(42-29(24)26)18-41-44(7,8)31(4,5)6/h9-10,13-15,22H,11-12,16-20H2,1-8H3
InChIKeyWCSDBJJVGGDMGX-UHFFFAOYSA-N
MW678.39 g/mol
LogP7.31
Rot. Bonds6

About tert-butyl-[[7-[4-(5-tert-butylsulfonyl-2-oxa-5-azaspiro[3.4]octan-7-yl)-7-chloro-2,3-dihydro-1,4-benzoxazin-5-yl]thieno[3,2-b]pyridin-2-yl]methoxy]-dimethylsilane

tert-butyl-[[7-[4-(5-tert-butylsulfonyl-2-oxa-5-azaspiro[3.4]octan-7-yl)-7-chloro-2,3-dihydro-1,4-benzoxazin-5-yl]thieno[3,2-b]pyridin-2-yl]methoxy]-dimethylsilane (PubChem CID 164871489) has the molecular formula C32H44ClN3O5S2Si and a molecular weight of 678.39 g/mol. Its IUPAC name is tert-butyl-[[7-[4-(5-tert-butylsulfonyl-2-oxa-5-azaspiro[3.4]octan-7-yl)-7-chloro-2,3-dihydro-1,4-benzoxazin-5-yl]thieno[3,2-b]pyridin-2-yl]methoxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[[7-[4-(5-tert-butylsulfonyl-2-oxa-5-azaspiro[3.4]octan-7-yl)-7-chloro-2,3-dihydro-1,4-benzoxazin-5-yl]thieno[3,2-b]pyridin-2-yl]methoxy]-dimethylsilane
PubChem CID164871489
Molecular FormulaC32H44ClN3O5S2Si
Molecular Weight678.39 g/mol
Exact Mass677.22
IUPAC Nametert-butyl-[[7-[4-(5-tert-butylsulfonyl-2-oxa-5-azaspiro[3.4]octan-7-yl)-7-chloro-2,3-dihydro-1,4-benzoxazin-5-yl]thieno[3,2-b]pyridin-2-yl]methoxy]-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)OCc1cc2nccc(-c3cc(Cl)cc4c3N(C3CN(S(=O)(=O)C(C)(C)C)C5(COC5)C3)CCO4)c2s1
InChIInChI=1S/C32H44ClN3O5S2Si/c1-30(2,3)43(37,38)36-17-22(16-32(36)19-39-20-32)35-11-12-40-27-14-21(33)13-25(28(27)35)24-9-10-34-26-15-23(42-29(24)26)18-41-44(7,8)31(4,5)6/h9-10,13-15,22H,11-12,16-20H2,1-8H3
InChIKeyWCSDBJJVGGDMGX-UHFFFAOYSA-N
XLogP7.31
TPSA81.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.39
LogP ≤ 57.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[7-[4-(5-tert-butylsulfonyl-2-oxa-5-azaspiro[3.4]octan-7-yl)-7-chloro-2,3-dihydro-1,4-benzoxazin-5-yl]thieno[3,2-b]pyridin-2-yl]methoxy]-dimethylsilane?
The IUPAC name of tert-butyl-[[7-[4-(5-tert-butylsulfonyl-2-oxa-5-azaspiro[3.4]octan-7-yl)-7-chloro-2,3-dihydro-1,4-benzoxazin-5-yl]thieno[3,2-b]pyridin-2-yl]methoxy]-dimethylsilane (CID 164871489) is tert-butyl-[[7-[4-(5-tert-butylsulfonyl-2-oxa-5-azaspiro[3.4]octan-7-yl)-7-chloro-2,3-dihydro-1,4-benzoxazin-5-yl]thieno[3,2-b]pyridin-2-yl]methoxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[[7-[4-(5-tert-butylsulfonyl-2-oxa-5-azaspiro[3.4]octan-7-yl)-7-chloro-2,3-dihydro-1,4-benzoxazin-5-yl]thieno[3,2-b]pyridin-2-yl]methoxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[[7-[4-(5-tert-butylsulfonyl-2-oxa-5-azaspiro[3.4]octan-7-yl)-7-chloro-2,3-dihydro-1,4-benzoxazin-5-yl]thieno[3,2-b]pyridin-2-yl]methoxy]-dimethylsilane is CC(C)(C)[Si](C)(C)OCc1cc2nccc(-c3cc(Cl)cc4c3N(C3CN(S(=O)(=O)C(C)(C)C)C5(COC5)C3)CCO4)c2s1.
What is the InChIKey of tert-butyl-[[7-[4-(5-tert-butylsulfonyl-2-oxa-5-azaspiro[3.4]octan-7-yl)-7-chloro-2,3-dihydro-1,4-benzoxazin-5-yl]thieno[3,2-b]pyridin-2-yl]methoxy]-dimethylsilane?
The InChIKey is WCSDBJJVGGDMGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44ClN3O5S2Si/c1-30(2,3)43(37,38)36-17-22(16-32(36)19-39-20-32)35-11-12-40-27-14-21(33)13-25(28(27)35)24-9-10-34-26-15-23(42-29(24)26)18-41-44(7,8)31(4,5)6/h9-10,13-15,22H,11-12,16-20H2,1-8H3.
What are the key properties of tert-butyl-[[7-[4-(5-tert-butylsulfonyl-2-oxa-5-azaspiro[3.4]octan-7-yl)-7-chloro-2,3-dihydro-1,4-benzoxazin-5-yl]thieno[3,2-b]pyridin-2-yl]methoxy]-dimethylsilane?
tert-butyl-[[7-[4-(5-tert-butylsulfonyl-2-oxa-5-azaspiro[3.4]octan-7-yl)-7-chloro-2,3-dihydro-1,4-benzoxazin-5-yl]thieno[3,2-b]pyridin-2-yl]methoxy]-dimethylsilane has a molecular weight of 678.39 g/mol, XLogP of 7.31, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[7-[4-(5-tert-butylsulfonyl-2-oxa-5-azaspiro[3.4]octan-7-yl)-7-chloro-2,3-dihydro-1,4-benzoxazin-5-yl]thieno[3,2-b]pyridin-2-yl]methoxy]-dimethylsilane is sourced from PubChem (CID 164871489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).