tert-butyl 4-(5,6-dimethoxy-1-benzothiophen-2-yl)-4-oxobutanoate

C18H22O5S — CID 134391885

IUPACtert-butyl 4-(5,6-dimethoxy-1-benzothiophen-2-yl)-4-oxobutanoate
SMILESCOc1cc2cc(C(=O)CCC(=O)OC(C)(C)C)sc2cc1OC
InChIInChI=1S/C18H22O5S/c1-18(2,3)23-17(20)7-6-12(19)16-9-11-8-13(21-4)14(22-5)10-15(11)24-16/h8-10H,6-7H2,1-5H3
InChIKeySOMAXGSQHFGSLP-UHFFFAOYSA-N
MW350.44 g/mol
LogP4.22
Rot. Bonds6

About tert-butyl 4-(5,6-dimethoxy-1-benzothiophen-2-yl)-4-oxobutanoate

tert-butyl 4-(5,6-dimethoxy-1-benzothiophen-2-yl)-4-oxobutanoate (PubChem CID 134391885) has the molecular formula C18H22O5S and a molecular weight of 350.44 g/mol. Its IUPAC name is tert-butyl 4-(5,6-dimethoxy-1-benzothiophen-2-yl)-4-oxobutanoate.

Molecular Properties

Compound Nametert-butyl 4-(5,6-dimethoxy-1-benzothiophen-2-yl)-4-oxobutanoate
PubChem CID134391885
Molecular FormulaC18H22O5S
Molecular Weight350.44 g/mol
Exact Mass350.12
IUPAC Nametert-butyl 4-(5,6-dimethoxy-1-benzothiophen-2-yl)-4-oxobutanoate
SMILESCOc1cc2cc(C(=O)CCC(=O)OC(C)(C)C)sc2cc1OC
InChIInChI=1S/C18H22O5S/c1-18(2,3)23-17(20)7-6-12(19)16-9-11-8-13(21-4)14(22-5)10-15(11)24-16/h8-10H,6-7H2,1-5H3
InChIKeySOMAXGSQHFGSLP-UHFFFAOYSA-N
XLogP4.22
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(5,6-dimethoxy-1-benzothiophen-2-yl)-4-oxobutanoate?
The IUPAC name of tert-butyl 4-(5,6-dimethoxy-1-benzothiophen-2-yl)-4-oxobutanoate (CID 134391885) is tert-butyl 4-(5,6-dimethoxy-1-benzothiophen-2-yl)-4-oxobutanoate.
What is the SMILES notation for tert-butyl 4-(5,6-dimethoxy-1-benzothiophen-2-yl)-4-oxobutanoate?
The canonical SMILES for tert-butyl 4-(5,6-dimethoxy-1-benzothiophen-2-yl)-4-oxobutanoate is COc1cc2cc(C(=O)CCC(=O)OC(C)(C)C)sc2cc1OC.
What is the InChIKey of tert-butyl 4-(5,6-dimethoxy-1-benzothiophen-2-yl)-4-oxobutanoate?
The InChIKey is SOMAXGSQHFGSLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O5S/c1-18(2,3)23-17(20)7-6-12(19)16-9-11-8-13(21-4)14(22-5)10-15(11)24-16/h8-10H,6-7H2,1-5H3.
What are the key properties of tert-butyl 4-(5,6-dimethoxy-1-benzothiophen-2-yl)-4-oxobutanoate?
tert-butyl 4-(5,6-dimethoxy-1-benzothiophen-2-yl)-4-oxobutanoate has a molecular weight of 350.44 g/mol, XLogP of 4.22, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(5,6-dimethoxy-1-benzothiophen-2-yl)-4-oxobutanoate is sourced from PubChem (CID 134391885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).