tert-butyl N-[(5-amino-4-benzylsulfanylthiophen-3-yl)methyl]-N-methylsulfonylcarbamate

C18H24N2O4S3 — CID 70942706

IUPACtert-butyl N-[(5-amino-4-benzylsulfanylthiophen-3-yl)methyl]-N-methylsulfonylcarbamate
SMILESCC(C)(C)OC(=O)N(Cc1csc(N)c1SCc1ccccc1)S(C)(=O)=O
InChIInChI=1S/C18H24N2O4S3/c1-18(2,3)24-17(21)20(27(4,22)23)10-14-12-26-16(19)15(14)25-11-13-8-6-5-7-9-13/h5-9,12H,10-11,19H2,1-4H3
InChIKeyJSOCKXUEEAGIKW-UHFFFAOYSA-N
MW428.60 g/mol
LogP4.32
Rot. Bonds6

About tert-butyl N-[(5-amino-4-benzylsulfanylthiophen-3-yl)methyl]-N-methylsulfonylcarbamate

tert-butyl N-[(5-amino-4-benzylsulfanylthiophen-3-yl)methyl]-N-methylsulfonylcarbamate (PubChem CID 70942706) has the molecular formula C18H24N2O4S3 and a molecular weight of 428.60 g/mol. Its IUPAC name is tert-butyl N-[(5-amino-4-benzylsulfanylthiophen-3-yl)methyl]-N-methylsulfonylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(5-amino-4-benzylsulfanylthiophen-3-yl)methyl]-N-methylsulfonylcarbamate
PubChem CID70942706
Molecular FormulaC18H24N2O4S3
Molecular Weight428.60 g/mol
Exact Mass428.09
IUPAC Nametert-butyl N-[(5-amino-4-benzylsulfanylthiophen-3-yl)methyl]-N-methylsulfonylcarbamate
SMILESCC(C)(C)OC(=O)N(Cc1csc(N)c1SCc1ccccc1)S(C)(=O)=O
InChIInChI=1S/C18H24N2O4S3/c1-18(2,3)24-17(21)20(27(4,22)23)10-14-12-26-16(19)15(14)25-11-13-8-6-5-7-9-13/h5-9,12H,10-11,19H2,1-4H3
InChIKeyJSOCKXUEEAGIKW-UHFFFAOYSA-N
XLogP4.32
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.60
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl N-(1-benzothiophen-3-ylmethyl)-N-sulfamoylcarbamate
CID 68983618
tert-butyl N-[(4-chlorophenyl)methyl]-N-methylsulfonylcarbamate
CID 1484576
2-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylacetyl)amino]acetic acid
CID 11109126
benzyl (2R)-2-[chlorosulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 168920145
3-[(2-methylpropan-2-yl)oxycarbonyl-methylsulfonylamino]-5-phenylmethoxybenzoic acid
CID 90194466
tert-butyl (2R,3R)-2-(benzylsulfanylmethyl)-3-hydroxybutanoate
CID 102379046
tert-butyl N-(2-amino-1,1,1-trifluoropropan-2-yl)-N-benzylcarbamate
CID 162549928
tert-butyl N-benzyl-N-formylcarbamate
CID 53419906
tert-butyl N-benzyl-N-(2-hydroxypropan-2-yl)carbamate
CID 139793857
3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl methanesulfonate
CID 59393893
tert-butyl (2R)-2-[[(2R)-2-amino-3-benzylsulfanylpropanoyl]amino]-3-benzylsulfanylpropanoate
CID 100928344
tert-butyl N-benzyl-N-(1-hydroxy-3-methylsulfanylpropan-2-yl)carbamate
CID 71317665

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(5-amino-4-benzylsulfanylthiophen-3-yl)methyl]-N-methylsulfonylcarbamate?
The IUPAC name of tert-butyl N-[(5-amino-4-benzylsulfanylthiophen-3-yl)methyl]-N-methylsulfonylcarbamate (CID 70942706) is tert-butyl N-[(5-amino-4-benzylsulfanylthiophen-3-yl)methyl]-N-methylsulfonylcarbamate.
What is the SMILES notation for tert-butyl N-[(5-amino-4-benzylsulfanylthiophen-3-yl)methyl]-N-methylsulfonylcarbamate?
The canonical SMILES for tert-butyl N-[(5-amino-4-benzylsulfanylthiophen-3-yl)methyl]-N-methylsulfonylcarbamate is CC(C)(C)OC(=O)N(Cc1csc(N)c1SCc1ccccc1)S(C)(=O)=O.
What is the InChIKey of tert-butyl N-[(5-amino-4-benzylsulfanylthiophen-3-yl)methyl]-N-methylsulfonylcarbamate?
The InChIKey is JSOCKXUEEAGIKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O4S3/c1-18(2,3)24-17(21)20(27(4,22)23)10-14-12-26-16(19)15(14)25-11-13-8-6-5-7-9-13/h5-9,12H,10-11,19H2,1-4H3.
What are the key properties of tert-butyl N-[(5-amino-4-benzylsulfanylthiophen-3-yl)methyl]-N-methylsulfonylcarbamate?
tert-butyl N-[(5-amino-4-benzylsulfanylthiophen-3-yl)methyl]-N-methylsulfonylcarbamate has a molecular weight of 428.60 g/mol, XLogP of 4.32, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(5-amino-4-benzylsulfanylthiophen-3-yl)methyl]-N-methylsulfonylcarbamate is sourced from PubChem (CID 70942706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).