tert-butyl 4-[4-(5-methoxycarbonyl-1-benzothiophen-3-yl)-3-methylphenyl]piperidine-1-carboxylate

C27H31NO4S — CID 121268568

IUPACtert-butyl 4-[4-(5-methoxycarbonyl-1-benzothiophen-3-yl)-3-methylphenyl]piperidine-1-carboxylate
SMILESCOC(=O)c1ccc2scc(-c3ccc(C4CCN(C(=O)OC(C)(C)C)CC4)cc3C)c2c1
InChIInChI=1S/C27H31NO4S/c1-17-14-19(18-10-12-28(13-11-18)26(30)32-27(2,3)4)6-8-21(17)23-16-33-24-9-7-20(15-22(23)24)25(29)31-5/h6-9,14-16,18H,10-13H2,1-5H3
InChIKeyVXPUIEZYQXWLBR-UHFFFAOYSA-N
MW465.62 g/mol
LogP6.78
Rot. Bonds3

About tert-butyl 4-[4-(5-methoxycarbonyl-1-benzothiophen-3-yl)-3-methylphenyl]piperidine-1-carboxylate

tert-butyl 4-[4-(5-methoxycarbonyl-1-benzothiophen-3-yl)-3-methylphenyl]piperidine-1-carboxylate (PubChem CID 121268568) has the molecular formula C27H31NO4S and a molecular weight of 465.62 g/mol. Its IUPAC name is tert-butyl 4-[4-(5-methoxycarbonyl-1-benzothiophen-3-yl)-3-methylphenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(5-methoxycarbonyl-1-benzothiophen-3-yl)-3-methylphenyl]piperidine-1-carboxylate
PubChem CID121268568
Molecular FormulaC27H31NO4S
Molecular Weight465.62 g/mol
Exact Mass465.20
IUPAC Nametert-butyl 4-[4-(5-methoxycarbonyl-1-benzothiophen-3-yl)-3-methylphenyl]piperidine-1-carboxylate
SMILESCOC(=O)c1ccc2scc(-c3ccc(C4CCN(C(=O)OC(C)(C)C)CC4)cc3C)c2c1
InChIInChI=1S/C27H31NO4S/c1-17-14-19(18-10-12-28(13-11-18)26(30)32-27(2,3)4)6-8-21(17)23-16-33-24-9-7-20(15-22(23)24)25(29)31-5/h6-9,14-16,18H,10-13H2,1-5H3
InChIKeyVXPUIEZYQXWLBR-UHFFFAOYSA-N
XLogP6.78
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.62
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(5-methoxycarbonyl-1-benzothiophen-3-yl)-3-methylphenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(5-methoxycarbonyl-1-benzothiophen-3-yl)-3-methylphenyl]piperidine-1-carboxylate (CID 121268568) is tert-butyl 4-[4-(5-methoxycarbonyl-1-benzothiophen-3-yl)-3-methylphenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(5-methoxycarbonyl-1-benzothiophen-3-yl)-3-methylphenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(5-methoxycarbonyl-1-benzothiophen-3-yl)-3-methylphenyl]piperidine-1-carboxylate is COC(=O)c1ccc2scc(-c3ccc(C4CCN(C(=O)OC(C)(C)C)CC4)cc3C)c2c1.
What is the InChIKey of tert-butyl 4-[4-(5-methoxycarbonyl-1-benzothiophen-3-yl)-3-methylphenyl]piperidine-1-carboxylate?
The InChIKey is VXPUIEZYQXWLBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31NO4S/c1-17-14-19(18-10-12-28(13-11-18)26(30)32-27(2,3)4)6-8-21(17)23-16-33-24-9-7-20(15-22(23)24)25(29)31-5/h6-9,14-16,18H,10-13H2,1-5H3.
What are the key properties of tert-butyl 4-[4-(5-methoxycarbonyl-1-benzothiophen-3-yl)-3-methylphenyl]piperidine-1-carboxylate?
tert-butyl 4-[4-(5-methoxycarbonyl-1-benzothiophen-3-yl)-3-methylphenyl]piperidine-1-carboxylate has a molecular weight of 465.62 g/mol, XLogP of 6.78, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(5-methoxycarbonyl-1-benzothiophen-3-yl)-3-methylphenyl]piperidine-1-carboxylate is sourced from PubChem (CID 121268568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).