2-O-benzyl 4-O-tert-butyl 5-(hexadecylcarbamoylamino)-3-methylthiophene-2,4-dicarboxylate

C35H54N2O5S — CID 21030743

IUPAC2-O-benzyl 4-O-tert-butyl 5-(hexadecylcarbamoylamino)-3-methylthiophene-2,4-dicarboxylate
SMILESCCCCCCCCCCCCCCCCNC(=O)Nc1sc(C(=O)OCc2ccccc2)c(C)c1C(=O)OC(C)(C)C
InChIInChI=1S/C35H54N2O5S/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-36-34(40)37-31-29(32(38)42-35(3,4)5)27(2)30(43-31)33(39)41-26-28-23-20-19-21-24-28/h19-21,23-24H,6-18,22,25-26H2,1-5H3,(H2,36,37,40)
InChIKeyPTKLSVCZRUMASX-UHFFFAOYSA-N
MW614.89 g/mol
LogP9.97
Rot. Bonds20

About 2-O-benzyl 4-O-tert-butyl 5-(hexadecylcarbamoylamino)-3-methylthiophene-2,4-dicarboxylate

2-O-benzyl 4-O-tert-butyl 5-(hexadecylcarbamoylamino)-3-methylthiophene-2,4-dicarboxylate (PubChem CID 21030743) has the molecular formula C35H54N2O5S and a molecular weight of 614.89 g/mol. Its IUPAC name is 2-O-benzyl 4-O-tert-butyl 5-(hexadecylcarbamoylamino)-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Name2-O-benzyl 4-O-tert-butyl 5-(hexadecylcarbamoylamino)-3-methylthiophene-2,4-dicarboxylate
PubChem CID21030743
Molecular FormulaC35H54N2O5S
Molecular Weight614.89 g/mol
Exact Mass614.38
IUPAC Name2-O-benzyl 4-O-tert-butyl 5-(hexadecylcarbamoylamino)-3-methylthiophene-2,4-dicarboxylate
SMILESCCCCCCCCCCCCCCCCNC(=O)Nc1sc(C(=O)OCc2ccccc2)c(C)c1C(=O)OC(C)(C)C
InChIInChI=1S/C35H54N2O5S/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-36-34(40)37-31-29(32(38)42-35(3,4)5)27(2)30(43-31)33(39)41-26-28-23-20-19-21-24-28/h19-21,23-24H,6-18,22,25-26H2,1-5H3,(H2,36,37,40)
InChIKeyPTKLSVCZRUMASX-UHFFFAOYSA-N
XLogP9.97
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.89
LogP ≤ 59.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-O-benzyl 4-O-tert-butyl 5-(hexadecylcarbamoylamino)-3-methylthiophene-2,4-dicarboxylate with MolForge

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Related Compounds

3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-5-(phenylmethoxycarbonylamino)thiophene-2-carboxylic acid
CID 142777576
tert-butyl 5-[imidazol-1-yl(propyl)carbamoyl]-4-methyl-2-(octylcarbamoylamino)thiophene-3-carboxylate
CID 90722784
2-O-tert-butyl 4-O-ethyl 5-[2-(2-fluorophenyl)ethylcarbamoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 118016367
5-(heptoxycarbonylamino)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]thiophene-2-carboxylic acid
CID 142777577
2-O-benzyl 4-O-ethyl 5-(2-ethylbutanoylamino)-3-methylthiophene-2,4-dicarboxylate
CID 28693754
2-O-benzyl 4-O-ethyl 5-[(2-fluorobenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 28693783
2-(dodecylcarbamoylamino)-4-methyl-5-(octylcarbamoyl)thiophene-3-carboxylic acid
CID 22053847
2-O-benzyl 4-O-ethyl 5-[(2-methoxybenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 28693791
benzyl 4-acetyl-5-(benzylamino)-3-methylthiophene-2-carboxylate
CID 167489003
dimethyl 5-(decylcarbamothioylamino)-3-methylthiophene-2,4-dicarboxylate
CID 19651259
4-methyl-2-(octylcarbamoylamino)-5-(pyridin-3-ylmethylcarbamoyl)thiophene-3-carboxylic acid
CID 22053776
5-acetamido-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]thiophene-2-carboxylic acid
CID 54425267

Frequently Asked Questions

What is the IUPAC name of 2-O-benzyl 4-O-tert-butyl 5-(hexadecylcarbamoylamino)-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of 2-O-benzyl 4-O-tert-butyl 5-(hexadecylcarbamoylamino)-3-methylthiophene-2,4-dicarboxylate (CID 21030743) is 2-O-benzyl 4-O-tert-butyl 5-(hexadecylcarbamoylamino)-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for 2-O-benzyl 4-O-tert-butyl 5-(hexadecylcarbamoylamino)-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for 2-O-benzyl 4-O-tert-butyl 5-(hexadecylcarbamoylamino)-3-methylthiophene-2,4-dicarboxylate is CCCCCCCCCCCCCCCCNC(=O)Nc1sc(C(=O)OCc2ccccc2)c(C)c1C(=O)OC(C)(C)C.
What is the InChIKey of 2-O-benzyl 4-O-tert-butyl 5-(hexadecylcarbamoylamino)-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is PTKLSVCZRUMASX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H54N2O5S/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-36-34(40)37-31-29(32(38)42-35(3,4)5)27(2)30(43-31)33(39)41-26-28-23-20-19-21-24-28/h19-21,23-24H,6-18,22,25-26H2,1-5H3,(H2,36,37,40).
What are the key properties of 2-O-benzyl 4-O-tert-butyl 5-(hexadecylcarbamoylamino)-3-methylthiophene-2,4-dicarboxylate?
2-O-benzyl 4-O-tert-butyl 5-(hexadecylcarbamoylamino)-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 614.89 g/mol, XLogP of 9.97, 20 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-benzyl 4-O-tert-butyl 5-(hexadecylcarbamoylamino)-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 21030743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).