[3-[[1-[tert-butyl(dimethyl)silyl]oxyimino-2,3-dihydroinden-5-yl]amino]thieno[2,3-c]pyridin-2-yl]-(4-methoxyphenyl)methanone

C30H33N3O3SSi — CID 87868179

IUPAC[3-[[1-[tert-butyl(dimethyl)silyl]oxyimino-2,3-dihydroinden-5-yl]amino]thieno[2,3-c]pyridin-2-yl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)c2sc3cnccc3c2Nc2ccc3c(c2)CCC3=NO[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C30H33N3O3SSi/c1-30(2,3)38(5,6)36-33-25-14-9-20-17-21(10-13-23(20)25)32-27-24-15-16-31-18-26(24)37-29(27)28(34)19-7-11-22(35-4)12-8-19/h7-8,10-13,15-18,32H,9,14H2,1-6H3
InChIKeySYGYLDBAOZRQCH-UHFFFAOYSA-N
MW543.77 g/mol
LogP7.95
Rot. Bonds7

About [3-[[1-[tert-butyl(dimethyl)silyl]oxyimino-2,3-dihydroinden-5-yl]amino]thieno[2,3-c]pyridin-2-yl]-(4-methoxyphenyl)methanone

[3-[[1-[tert-butyl(dimethyl)silyl]oxyimino-2,3-dihydroinden-5-yl]amino]thieno[2,3-c]pyridin-2-yl]-(4-methoxyphenyl)methanone (PubChem CID 87868179) has the molecular formula C30H33N3O3SSi and a molecular weight of 543.77 g/mol. Its IUPAC name is [3-[[1-[tert-butyl(dimethyl)silyl]oxyimino-2,3-dihydroinden-5-yl]amino]thieno[2,3-c]pyridin-2-yl]-(4-methoxyphenyl)methanone.

Molecular Properties

Compound Name[3-[[1-[tert-butyl(dimethyl)silyl]oxyimino-2,3-dihydroinden-5-yl]amino]thieno[2,3-c]pyridin-2-yl]-(4-methoxyphenyl)methanone
PubChem CID87868179
Molecular FormulaC30H33N3O3SSi
Molecular Weight543.77 g/mol
Exact Mass543.20
IUPAC Name[3-[[1-[tert-butyl(dimethyl)silyl]oxyimino-2,3-dihydroinden-5-yl]amino]thieno[2,3-c]pyridin-2-yl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)c2sc3cnccc3c2Nc2ccc3c(c2)CCC3=NO[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C30H33N3O3SSi/c1-30(2,3)38(5,6)36-33-25-14-9-20-17-21(10-13-23(20)25)32-27-24-15-16-31-18-26(24)37-29(27)28(34)19-7-11-22(35-4)12-8-19/h7-8,10-13,15-18,32H,9,14H2,1-6H3
InChIKeySYGYLDBAOZRQCH-UHFFFAOYSA-N
XLogP7.95
TPSA72.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.77
LogP ≤ 57.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[[1-[tert-butyl(dimethyl)silyl]oxyimino-2,3-dihydroinden-5-yl]amino]thieno[2,3-c]pyridin-2-yl]-(4-methoxyphenyl)methanone?
The IUPAC name of [3-[[1-[tert-butyl(dimethyl)silyl]oxyimino-2,3-dihydroinden-5-yl]amino]thieno[2,3-c]pyridin-2-yl]-(4-methoxyphenyl)methanone (CID 87868179) is [3-[[1-[tert-butyl(dimethyl)silyl]oxyimino-2,3-dihydroinden-5-yl]amino]thieno[2,3-c]pyridin-2-yl]-(4-methoxyphenyl)methanone.
What is the SMILES notation for [3-[[1-[tert-butyl(dimethyl)silyl]oxyimino-2,3-dihydroinden-5-yl]amino]thieno[2,3-c]pyridin-2-yl]-(4-methoxyphenyl)methanone?
The canonical SMILES for [3-[[1-[tert-butyl(dimethyl)silyl]oxyimino-2,3-dihydroinden-5-yl]amino]thieno[2,3-c]pyridin-2-yl]-(4-methoxyphenyl)methanone is COc1ccc(C(=O)c2sc3cnccc3c2Nc2ccc3c(c2)CCC3=NO[Si](C)(C)C(C)(C)C)cc1.
What is the InChIKey of [3-[[1-[tert-butyl(dimethyl)silyl]oxyimino-2,3-dihydroinden-5-yl]amino]thieno[2,3-c]pyridin-2-yl]-(4-methoxyphenyl)methanone?
The InChIKey is SYGYLDBAOZRQCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O3SSi/c1-30(2,3)38(5,6)36-33-25-14-9-20-17-21(10-13-23(20)25)32-27-24-15-16-31-18-26(24)37-29(27)28(34)19-7-11-22(35-4)12-8-19/h7-8,10-13,15-18,32H,9,14H2,1-6H3.
What are the key properties of [3-[[1-[tert-butyl(dimethyl)silyl]oxyimino-2,3-dihydroinden-5-yl]amino]thieno[2,3-c]pyridin-2-yl]-(4-methoxyphenyl)methanone?
[3-[[1-[tert-butyl(dimethyl)silyl]oxyimino-2,3-dihydroinden-5-yl]amino]thieno[2,3-c]pyridin-2-yl]-(4-methoxyphenyl)methanone has a molecular weight of 543.77 g/mol, XLogP of 7.95, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[1-[tert-butyl(dimethyl)silyl]oxyimino-2,3-dihydroinden-5-yl]amino]thieno[2,3-c]pyridin-2-yl]-(4-methoxyphenyl)methanone is sourced from PubChem (CID 87868179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).