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

C22H23NO2S2 — CID 130358256

IUPACtert-butyl N-[[5-(3-phenylphenyl)sulfanylthiophen-2-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(Sc2cccc(-c3ccccc3)c2)s1
InChIInChI=1S/C22H23NO2S2/c1-22(2,3)25-21(24)23-15-19-12-13-20(27-19)26-18-11-7-10-17(14-18)16-8-5-4-6-9-16/h4-14H,15H2,1-3H3,(H,23,24)
InChIKeyVRPILELIURNFQD-UHFFFAOYSA-N
MW397.56 g/mol
LogP6.59
Rot. Bonds5

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

tert-butyl N-[[5-(3-phenylphenyl)sulfanylthiophen-2-yl]methyl]carbamate (PubChem CID 130358256) has the molecular formula C22H23NO2S2 and a molecular weight of 397.56 g/mol. Its IUPAC name is tert-butyl N-[[5-(3-phenylphenyl)sulfanylthiophen-2-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[5-(3-phenylphenyl)sulfanylthiophen-2-yl]methyl]carbamate
PubChem CID130358256
Molecular FormulaC22H23NO2S2
Molecular Weight397.56 g/mol
Exact Mass397.12
IUPAC Nametert-butyl N-[[5-(3-phenylphenyl)sulfanylthiophen-2-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(Sc2cccc(-c3ccccc3)c2)s1
InChIInChI=1S/C22H23NO2S2/c1-22(2,3)25-21(24)23-15-19-12-13-20(27-19)26-18-11-7-10-17(14-18)16-8-5-4-6-9-16/h4-14H,15H2,1-3H3,(H,23,24)
InChIKeyVRPILELIURNFQD-UHFFFAOYSA-N
XLogP6.59
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.56
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[[5-(3-ethyl-5-phenylphenyl)sulfanylthiophen-2-yl]methyl]carbamate
CID 130358548
[5-(3-phenylphenyl)sulfanylthiophen-2-yl]methylcarbamic acid
CID 138618908
tert-butyl N-[(5-thiophen-2-ylsulfanylthiophen-2-yl)methyl]carbamate
CID 130358403
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;ethane
CID 145352712
tert-butyl N-[[5-(3-bromo-5-methylsulfonylphenyl)sulfanylthiophen-2-yl]methyl]carbamate
CID 130358419
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-[(7-phenylimidazo[1,2-a]pyridin-2-yl)methyl]carbamate
CID 175306900
tert-butyl N-[(3-fluoro-5-phenylphenyl)methyl]carbamate
CID 151221756
tert-butyl N-[[5-(2-bromoacetyl)thiophen-2-yl]methyl]carbamate
CID 168951135

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[5-(3-phenylphenyl)sulfanylthiophen-2-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[5-(3-phenylphenyl)sulfanylthiophen-2-yl]methyl]carbamate (CID 130358256) is tert-butyl N-[[5-(3-phenylphenyl)sulfanylthiophen-2-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[5-(3-phenylphenyl)sulfanylthiophen-2-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[5-(3-phenylphenyl)sulfanylthiophen-2-yl]methyl]carbamate is CC(C)(C)OC(=O)NCc1ccc(Sc2cccc(-c3ccccc3)c2)s1.
What is the InChIKey of tert-butyl N-[[5-(3-phenylphenyl)sulfanylthiophen-2-yl]methyl]carbamate?
The InChIKey is VRPILELIURNFQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO2S2/c1-22(2,3)25-21(24)23-15-19-12-13-20(27-19)26-18-11-7-10-17(14-18)16-8-5-4-6-9-16/h4-14H,15H2,1-3H3,(H,23,24).
What are the key properties of tert-butyl N-[[5-(3-phenylphenyl)sulfanylthiophen-2-yl]methyl]carbamate?
tert-butyl N-[[5-(3-phenylphenyl)sulfanylthiophen-2-yl]methyl]carbamate has a molecular weight of 397.56 g/mol, XLogP of 6.59, 5 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-phenylphenyl)sulfanylthiophen-2-yl]methyl]carbamate is sourced from PubChem (CID 130358256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).