tert-butyl 4-[[2-methoxycarbonyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thieno[3,2-b][1]benzothiol-6-yl]amino]piperidine-1-carboxylate

C28H36N2O7S2 — CID 68540737

IUPACtert-butyl 4-[[2-methoxycarbonyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thieno[3,2-b][1]benzothiol-6-yl]amino]piperidine-1-carboxylate
SMILESCOC(=O)c1sc2c(sc3cc(NC4CCN(C(=O)OC(C)(C)C)CC4)ccc32)c1OCC(=O)OC(C)(C)C
InChIInChI=1S/C28H36N2O7S2/c1-27(2,3)36-20(31)15-35-21-23-22(39-24(21)25(32)34-7)18-9-8-17(14-19(18)38-23)29-16-10-12-30(13-11-16)26(33)37-28(4,5)6/h8-9,14,16,29H,10-13,15H2,1-7H3
InChIKeyPDBONVPUDZPDPH-UHFFFAOYSA-N
MW576.74 g/mol
LogP6.43
Rot. Bonds6

About tert-butyl 4-[[2-methoxycarbonyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thieno[3,2-b][1]benzothiol-6-yl]amino]piperidine-1-carboxylate

tert-butyl 4-[[2-methoxycarbonyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thieno[3,2-b][1]benzothiol-6-yl]amino]piperidine-1-carboxylate (PubChem CID 68540737) has the molecular formula C28H36N2O7S2 and a molecular weight of 576.74 g/mol. Its IUPAC name is tert-butyl 4-[[2-methoxycarbonyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thieno[3,2-b][1]benzothiol-6-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[2-methoxycarbonyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thieno[3,2-b][1]benzothiol-6-yl]amino]piperidine-1-carboxylate
PubChem CID68540737
Molecular FormulaC28H36N2O7S2
Molecular Weight576.74 g/mol
Exact Mass576.20
IUPAC Nametert-butyl 4-[[2-methoxycarbonyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thieno[3,2-b][1]benzothiol-6-yl]amino]piperidine-1-carboxylate
SMILESCOC(=O)c1sc2c(sc3cc(NC4CCN(C(=O)OC(C)(C)C)CC4)ccc32)c1OCC(=O)OC(C)(C)C
InChIInChI=1S/C28H36N2O7S2/c1-27(2,3)36-20(31)15-35-21-23-22(39-24(21)25(32)34-7)18-9-8-17(14-19(18)38-23)29-16-10-12-30(13-11-16)26(33)37-28(4,5)6/h8-9,14,16,29H,10-13,15H2,1-7H3
InChIKeyPDBONVPUDZPDPH-UHFFFAOYSA-N
XLogP6.43
TPSA103.40 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.74
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze tert-butyl 4-[[2-methoxycarbonyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thieno[3,2-b][1]benzothiol-6-yl]amino]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-methoxycarbonyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thieno[3,2-b][1]benzothiol-6-yl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[2-methoxycarbonyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thieno[3,2-b][1]benzothiol-6-yl]amino]piperidine-1-carboxylate (CID 68540737) is tert-butyl 4-[[2-methoxycarbonyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thieno[3,2-b][1]benzothiol-6-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[2-methoxycarbonyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thieno[3,2-b][1]benzothiol-6-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[2-methoxycarbonyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thieno[3,2-b][1]benzothiol-6-yl]amino]piperidine-1-carboxylate is COC(=O)c1sc2c(sc3cc(NC4CCN(C(=O)OC(C)(C)C)CC4)ccc32)c1OCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-[[2-methoxycarbonyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thieno[3,2-b][1]benzothiol-6-yl]amino]piperidine-1-carboxylate?
The InChIKey is PDBONVPUDZPDPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2O7S2/c1-27(2,3)36-20(31)15-35-21-23-22(39-24(21)25(32)34-7)18-9-8-17(14-19(18)38-23)29-16-10-12-30(13-11-16)26(33)37-28(4,5)6/h8-9,14,16,29H,10-13,15H2,1-7H3.
What are the key properties of tert-butyl 4-[[2-methoxycarbonyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thieno[3,2-b][1]benzothiol-6-yl]amino]piperidine-1-carboxylate?
tert-butyl 4-[[2-methoxycarbonyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thieno[3,2-b][1]benzothiol-6-yl]amino]piperidine-1-carboxylate has a molecular weight of 576.74 g/mol, XLogP of 6.43, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[2-methoxycarbonyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thieno[3,2-b][1]benzothiol-6-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 68540737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).