tert-butyl 4-[5-[3-[2-(3-cyanopropanoyl)-6-methoxy-1-benzothiophen-5-yl]propyl]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoate

C33H35NO6S2 — CID 139531887

IUPACtert-butyl 4-[5-[3-[2-(3-cyanopropanoyl)-6-methoxy-1-benzothiophen-5-yl]propyl]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoate
SMILESCOc1cc2sc(C(=O)CCC#N)cc2cc1CCCc1cc2cc(C(=O)CCC(=O)OC(C)(C)C)sc2cc1OC
InChIInChI=1S/C33H35NO6S2/c1-33(2,3)40-32(37)12-11-25(36)31-17-23-15-21(27(39-5)19-29(23)42-31)9-6-8-20-14-22-16-30(24(35)10-7-13-34)41-28(22)18-26(20)38-4/h14-19H,6-12H2,1-5H3
InChIKeyLXCJWGSVCUYKEW-UHFFFAOYSA-N
MW605.78 g/mol
LogP8.10
Rot. Bonds13

About tert-butyl 4-[5-[3-[2-(3-cyanopropanoyl)-6-methoxy-1-benzothiophen-5-yl]propyl]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoate

tert-butyl 4-[5-[3-[2-(3-cyanopropanoyl)-6-methoxy-1-benzothiophen-5-yl]propyl]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoate (PubChem CID 139531887) has the molecular formula C33H35NO6S2 and a molecular weight of 605.78 g/mol. Its IUPAC name is tert-butyl 4-[5-[3-[2-(3-cyanopropanoyl)-6-methoxy-1-benzothiophen-5-yl]propyl]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoate.

Molecular Properties

Compound Nametert-butyl 4-[5-[3-[2-(3-cyanopropanoyl)-6-methoxy-1-benzothiophen-5-yl]propyl]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoate
PubChem CID139531887
Molecular FormulaC33H35NO6S2
Molecular Weight605.78 g/mol
Exact Mass605.19
IUPAC Nametert-butyl 4-[5-[3-[2-(3-cyanopropanoyl)-6-methoxy-1-benzothiophen-5-yl]propyl]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoate
SMILESCOc1cc2sc(C(=O)CCC#N)cc2cc1CCCc1cc2cc(C(=O)CCC(=O)OC(C)(C)C)sc2cc1OC
InChIInChI=1S/C33H35NO6S2/c1-33(2,3)40-32(37)12-11-25(36)31-17-23-15-21(27(39-5)19-29(23)42-31)9-6-8-20-14-22-16-30(24(35)10-7-13-34)41-28(22)18-26(20)38-4/h14-19H,6-12H2,1-5H3
InChIKeyLXCJWGSVCUYKEW-UHFFFAOYSA-N
XLogP8.10
TPSA102.69 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.78
LogP ≤ 58.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze tert-butyl 4-[5-[3-[2-(3-cyanopropanoyl)-6-methoxy-1-benzothiophen-5-yl]propyl]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[3-[2-(3-cyanopropanoyl)-6-methoxy-1-benzothiophen-5-yl]propyl]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoate?
The IUPAC name of tert-butyl 4-[5-[3-[2-(3-cyanopropanoyl)-6-methoxy-1-benzothiophen-5-yl]propyl]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoate (CID 139531887) is tert-butyl 4-[5-[3-[2-(3-cyanopropanoyl)-6-methoxy-1-benzothiophen-5-yl]propyl]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoate.
What is the SMILES notation for tert-butyl 4-[5-[3-[2-(3-cyanopropanoyl)-6-methoxy-1-benzothiophen-5-yl]propyl]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoate?
The canonical SMILES for tert-butyl 4-[5-[3-[2-(3-cyanopropanoyl)-6-methoxy-1-benzothiophen-5-yl]propyl]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoate is COc1cc2sc(C(=O)CCC#N)cc2cc1CCCc1cc2cc(C(=O)CCC(=O)OC(C)(C)C)sc2cc1OC.
What is the InChIKey of tert-butyl 4-[5-[3-[2-(3-cyanopropanoyl)-6-methoxy-1-benzothiophen-5-yl]propyl]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoate?
The InChIKey is LXCJWGSVCUYKEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35NO6S2/c1-33(2,3)40-32(37)12-11-25(36)31-17-23-15-21(27(39-5)19-29(23)42-31)9-6-8-20-14-22-16-30(24(35)10-7-13-34)41-28(22)18-26(20)38-4/h14-19H,6-12H2,1-5H3.
What are the key properties of tert-butyl 4-[5-[3-[2-(3-cyanopropanoyl)-6-methoxy-1-benzothiophen-5-yl]propyl]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoate?
tert-butyl 4-[5-[3-[2-(3-cyanopropanoyl)-6-methoxy-1-benzothiophen-5-yl]propyl]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoate has a molecular weight of 605.78 g/mol, XLogP of 8.10, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-[3-[2-(3-cyanopropanoyl)-6-methoxy-1-benzothiophen-5-yl]propyl]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoate is sourced from PubChem (CID 139531887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).