tert-butyl N-[[5-(3-ethyl-5-phenylphenyl)sulfanylthiophen-2-yl]methyl]carbamate

C24H27NO2S2 — CID 130358548

IUPACtert-butyl N-[[5-(3-ethyl-5-phenylphenyl)sulfanylthiophen-2-yl]methyl]carbamate
SMILESCCc1cc(Sc2ccc(CNC(=O)OC(C)(C)C)s2)cc(-c2ccccc2)c1
InChIInChI=1S/C24H27NO2S2/c1-5-17-13-19(18-9-7-6-8-10-18)15-21(14-17)29-22-12-11-20(28-22)16-25-23(26)27-24(2,3)4/h6-15H,5,16H2,1-4H3,(H,25,26)
InChIKeyDIOUQACHTOULFX-UHFFFAOYSA-N
MW425.62 g/mol
LogP7.15
Rot. Bonds6

About tert-butyl N-[[5-(3-ethyl-5-phenylphenyl)sulfanylthiophen-2-yl]methyl]carbamate

tert-butyl N-[[5-(3-ethyl-5-phenylphenyl)sulfanylthiophen-2-yl]methyl]carbamate (PubChem CID 130358548) has the molecular formula C24H27NO2S2 and a molecular weight of 425.62 g/mol. Its IUPAC name is tert-butyl N-[[5-(3-ethyl-5-phenylphenyl)sulfanylthiophen-2-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[5-(3-ethyl-5-phenylphenyl)sulfanylthiophen-2-yl]methyl]carbamate
PubChem CID130358548
Molecular FormulaC24H27NO2S2
Molecular Weight425.62 g/mol
Exact Mass425.15
IUPAC Nametert-butyl N-[[5-(3-ethyl-5-phenylphenyl)sulfanylthiophen-2-yl]methyl]carbamate
SMILESCCc1cc(Sc2ccc(CNC(=O)OC(C)(C)C)s2)cc(-c2ccccc2)c1
InChIInChI=1S/C24H27NO2S2/c1-5-17-13-19(18-9-7-6-8-10-18)15-21(14-17)29-22-12-11-20(28-22)16-25-23(26)27-24(2,3)4/h6-15H,5,16H2,1-4H3,(H,25,26)
InChIKeyDIOUQACHTOULFX-UHFFFAOYSA-N
XLogP7.15
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.62
LogP ≤ 57.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[[5-(3-phenylphenyl)sulfanylthiophen-2-yl]methyl]carbamate
CID 130358256
tert-butyl N-[[5-(3-bromo-5-methylphenyl)sulfanylthiophen-2-yl]methyl]carbamate;ethane
CID 145352714
tert-butyl N-[(5-thiophen-2-ylsulfanylthiophen-2-yl)methyl]carbamate
CID 130358403
tert-butyl N-[(5-thiophen-2-ylsulfanylthiophen-2-yl)methyl]carbamate;ethane
CID 145352712
tert-butyl N-[[5-(3-bromo-5-methylsulfonylphenyl)sulfanylthiophen-2-yl]methyl]carbamate
CID 130358419
[5-(3-phenylphenyl)sulfanylthiophen-2-yl]methylcarbamic acid
CID 138618908
tert-butyl N-[(3-fluoro-5-phenylphenyl)methyl]carbamate
CID 151221756
2-hydroxy-2-[3-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]thiophen-2-yl]phenyl]-2-phenylacetic acid
CID 134180604
methyl 2-hydroxy-2-[3-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]thiophen-2-yl]phenyl]-2-phenylacetate
CID 134180480
tert-butyl N-[[5-(aminomethyl)thiophen-2-yl]methyl]carbamate
CID 59708483
tert-butyl N-[[5-[3-(4-methylphenyl)-5-methylsulfanylphenyl]sulfanyl-1,3-thiazol-2-yl]methyl]carbamate
CID 130358550
tert-butyl N-[(5-ethylthiophen-3-yl)methyl]carbamate
CID 122608960

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[5-(3-ethyl-5-phenylphenyl)sulfanylthiophen-2-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[5-(3-ethyl-5-phenylphenyl)sulfanylthiophen-2-yl]methyl]carbamate (CID 130358548) is tert-butyl N-[[5-(3-ethyl-5-phenylphenyl)sulfanylthiophen-2-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[5-(3-ethyl-5-phenylphenyl)sulfanylthiophen-2-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[5-(3-ethyl-5-phenylphenyl)sulfanylthiophen-2-yl]methyl]carbamate is CCc1cc(Sc2ccc(CNC(=O)OC(C)(C)C)s2)cc(-c2ccccc2)c1.
What is the InChIKey of tert-butyl N-[[5-(3-ethyl-5-phenylphenyl)sulfanylthiophen-2-yl]methyl]carbamate?
The InChIKey is DIOUQACHTOULFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO2S2/c1-5-17-13-19(18-9-7-6-8-10-18)15-21(14-17)29-22-12-11-20(28-22)16-25-23(26)27-24(2,3)4/h6-15H,5,16H2,1-4H3,(H,25,26).
What are the key properties of tert-butyl N-[[5-(3-ethyl-5-phenylphenyl)sulfanylthiophen-2-yl]methyl]carbamate?
tert-butyl N-[[5-(3-ethyl-5-phenylphenyl)sulfanylthiophen-2-yl]methyl]carbamate has a molecular weight of 425.62 g/mol, XLogP of 7.15, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[5-(3-ethyl-5-phenylphenyl)sulfanylthiophen-2-yl]methyl]carbamate is sourced from PubChem (CID 130358548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).