tert-butyl 4-[[(6-hydroxy-1,2,3,4-tetrahydronaphthalene-2-carbonyl)-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]thiophene-2-carboxylate

C27H35NO6S — CID 118657998

IUPACtert-butyl 4-[[(6-hydroxy-1,2,3,4-tetrahydronaphthalene-2-carbonyl)-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]thiophene-2-carboxylate
SMILESCC(C)(C)OC(=O)CN(Cc1csc(C(=O)OC(C)(C)C)c1)C(=O)C1CCc2cc(O)ccc2C1
InChIInChI=1S/C27H35NO6S/c1-26(2,3)33-23(30)15-28(14-17-11-22(35-16-17)25(32)34-27(4,5)6)24(31)20-8-7-19-13-21(29)10-9-18(19)12-20/h9-11,13,16,20,29H,7-8,12,14-15H2,1-6H3
InChIKeyATZYMHQGFOZLSY-UHFFFAOYSA-N
MW501.65 g/mol
LogP4.88
Rot. Bonds6

About tert-butyl 4-[[(6-hydroxy-1,2,3,4-tetrahydronaphthalene-2-carbonyl)-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]thiophene-2-carboxylate

tert-butyl 4-[[(6-hydroxy-1,2,3,4-tetrahydronaphthalene-2-carbonyl)-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]thiophene-2-carboxylate (PubChem CID 118657998) has the molecular formula C27H35NO6S and a molecular weight of 501.65 g/mol. Its IUPAC name is tert-butyl 4-[[(6-hydroxy-1,2,3,4-tetrahydronaphthalene-2-carbonyl)-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]thiophene-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[(6-hydroxy-1,2,3,4-tetrahydronaphthalene-2-carbonyl)-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]thiophene-2-carboxylate
PubChem CID118657998
Molecular FormulaC27H35NO6S
Molecular Weight501.65 g/mol
Exact Mass501.22
IUPAC Nametert-butyl 4-[[(6-hydroxy-1,2,3,4-tetrahydronaphthalene-2-carbonyl)-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]thiophene-2-carboxylate
SMILESCC(C)(C)OC(=O)CN(Cc1csc(C(=O)OC(C)(C)C)c1)C(=O)C1CCc2cc(O)ccc2C1
InChIInChI=1S/C27H35NO6S/c1-26(2,3)33-23(30)15-28(14-17-11-22(35-16-17)25(32)34-27(4,5)6)24(31)20-8-7-19-13-21(29)10-9-18(19)12-20/h9-11,13,16,20,29H,7-8,12,14-15H2,1-6H3
InChIKeyATZYMHQGFOZLSY-UHFFFAOYSA-N
XLogP4.88
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.65
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[[(6-hydroxy-1,2,3,4-tetrahydronaphthalene-2-carbonyl)-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]thiophene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(6-hydroxy-1,2,3,4-tetrahydronaphthalene-2-carbonyl)-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]thiophene-2-carboxylate?
The IUPAC name of tert-butyl 4-[[(6-hydroxy-1,2,3,4-tetrahydronaphthalene-2-carbonyl)-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]thiophene-2-carboxylate (CID 118657998) is tert-butyl 4-[[(6-hydroxy-1,2,3,4-tetrahydronaphthalene-2-carbonyl)-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]thiophene-2-carboxylate.
What is the SMILES notation for tert-butyl 4-[[(6-hydroxy-1,2,3,4-tetrahydronaphthalene-2-carbonyl)-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]thiophene-2-carboxylate?
The canonical SMILES for tert-butyl 4-[[(6-hydroxy-1,2,3,4-tetrahydronaphthalene-2-carbonyl)-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]thiophene-2-carboxylate is CC(C)(C)OC(=O)CN(Cc1csc(C(=O)OC(C)(C)C)c1)C(=O)C1CCc2cc(O)ccc2C1.
What is the InChIKey of tert-butyl 4-[[(6-hydroxy-1,2,3,4-tetrahydronaphthalene-2-carbonyl)-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]thiophene-2-carboxylate?
The InChIKey is ATZYMHQGFOZLSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35NO6S/c1-26(2,3)33-23(30)15-28(14-17-11-22(35-16-17)25(32)34-27(4,5)6)24(31)20-8-7-19-13-21(29)10-9-18(19)12-20/h9-11,13,16,20,29H,7-8,12,14-15H2,1-6H3.
What are the key properties of tert-butyl 4-[[(6-hydroxy-1,2,3,4-tetrahydronaphthalene-2-carbonyl)-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]thiophene-2-carboxylate?
tert-butyl 4-[[(6-hydroxy-1,2,3,4-tetrahydronaphthalene-2-carbonyl)-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]thiophene-2-carboxylate has a molecular weight of 501.65 g/mol, XLogP of 4.88, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[(6-hydroxy-1,2,3,4-tetrahydronaphthalene-2-carbonyl)-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]thiophene-2-carboxylate is sourced from PubChem (CID 118657998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).