ethyl 3-[[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]amino]-1-benzothiophene-2-carboxylate

C23H35NO3SSi — CID 90349484

IUPACethyl 3-[[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]amino]-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2ccccc2c1NC1CCC(O[Si](C)(C)C(C)(C)C)CC1
InChIInChI=1S/C23H35NO3SSi/c1-7-26-22(25)21-20(18-10-8-9-11-19(18)28-21)24-16-12-14-17(15-13-16)27-29(5,6)23(2,3)4/h8-11,16-17,24H,7,12-15H2,1-6H3
InChIKeyNXESKPLUYFVLCJ-UHFFFAOYSA-N
MW433.69 g/mol
LogP6.82
Rot. Bonds6

About ethyl 3-[[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]amino]-1-benzothiophene-2-carboxylate

ethyl 3-[[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]amino]-1-benzothiophene-2-carboxylate (PubChem CID 90349484) has the molecular formula C23H35NO3SSi and a molecular weight of 433.69 g/mol. Its IUPAC name is ethyl 3-[[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]amino]-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]amino]-1-benzothiophene-2-carboxylate
PubChem CID90349484
Molecular FormulaC23H35NO3SSi
Molecular Weight433.69 g/mol
Exact Mass433.21
IUPAC Nameethyl 3-[[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]amino]-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2ccccc2c1NC1CCC(O[Si](C)(C)C(C)(C)C)CC1
InChIInChI=1S/C23H35NO3SSi/c1-7-26-22(25)21-20(18-10-8-9-11-19(18)28-21)24-16-12-14-17(15-13-16)27-29(5,6)23(2,3)4/h8-11,16-17,24H,7,12-15H2,1-6H3
InChIKeyNXESKPLUYFVLCJ-UHFFFAOYSA-N
XLogP6.82
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.69
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 ethyl 3-[[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]amino]-1-benzothiophene-2-carboxylate?
The IUPAC name of ethyl 3-[[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]amino]-1-benzothiophene-2-carboxylate (CID 90349484) is ethyl 3-[[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]amino]-1-benzothiophene-2-carboxylate.
What is the SMILES notation for ethyl 3-[[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]amino]-1-benzothiophene-2-carboxylate?
The canonical SMILES for ethyl 3-[[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]amino]-1-benzothiophene-2-carboxylate is CCOC(=O)c1sc2ccccc2c1NC1CCC(O[Si](C)(C)C(C)(C)C)CC1.
What is the InChIKey of ethyl 3-[[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]amino]-1-benzothiophene-2-carboxylate?
The InChIKey is NXESKPLUYFVLCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35NO3SSi/c1-7-26-22(25)21-20(18-10-8-9-11-19(18)28-21)24-16-12-14-17(15-13-16)27-29(5,6)23(2,3)4/h8-11,16-17,24H,7,12-15H2,1-6H3.
What are the key properties of ethyl 3-[[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]amino]-1-benzothiophene-2-carboxylate?
ethyl 3-[[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]amino]-1-benzothiophene-2-carboxylate has a molecular weight of 433.69 g/mol, XLogP of 6.82, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]amino]-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 90349484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).