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

C17H20BrNO4S3 — CID 130358419

IUPACtert-butyl N-[[5-(3-bromo-5-methylsulfonylphenyl)sulfanylthiophen-2-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(Sc2cc(Br)cc(S(C)(=O)=O)c2)s1
InChIInChI=1S/C17H20BrNO4S3/c1-17(2,3)23-16(20)19-10-12-5-6-15(24-12)25-13-7-11(18)8-14(9-13)26(4,21)22/h5-9H,10H2,1-4H3,(H,19,20)
InChIKeyAVZIXWOFSDMBAV-UHFFFAOYSA-N
MW478.46 g/mol
LogP5.09
Rot. Bonds5

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

tert-butyl N-[[5-(3-bromo-5-methylsulfonylphenyl)sulfanylthiophen-2-yl]methyl]carbamate (PubChem CID 130358419) has the molecular formula C17H20BrNO4S3 and a molecular weight of 478.46 g/mol. Its IUPAC name is tert-butyl N-[[5-(3-bromo-5-methylsulfonylphenyl)sulfanylthiophen-2-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[5-(3-bromo-5-methylsulfonylphenyl)sulfanylthiophen-2-yl]methyl]carbamate
PubChem CID130358419
Molecular FormulaC17H20BrNO4S3
Molecular Weight478.46 g/mol
Exact Mass476.97
IUPAC Nametert-butyl N-[[5-(3-bromo-5-methylsulfonylphenyl)sulfanylthiophen-2-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(Sc2cc(Br)cc(S(C)(=O)=O)c2)s1
InChIInChI=1S/C17H20BrNO4S3/c1-17(2,3)23-16(20)19-10-12-5-6-15(24-12)25-13-7-11(18)8-14(9-13)26(4,21)22/h5-9H,10H2,1-4H3,(H,19,20)
InChIKeyAVZIXWOFSDMBAV-UHFFFAOYSA-N
XLogP5.09
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.46
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[[5-(3-bromo-5-methylphenyl)sulfanylthiophen-2-yl]methyl]carbamate;ethane
CID 145352714
tert-butyl N-[[5-(3-phenylphenyl)sulfanylthiophen-2-yl]methyl]carbamate
CID 130358256
tert-butyl N-[[5-(3-ethyl-5-phenylphenyl)sulfanylthiophen-2-yl]methyl]carbamate
CID 130358548
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-(2-bromoacetyl)thiophen-2-yl]methyl]carbamate
CID 168951135
tert-butyl N-[[5-(aminomethyl)thiophen-2-yl]methyl]carbamate
CID 59708483
tert-butyl N-[2-[[N-[(5-bromothiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
CID 111883485
tert-butyl N-[[5-(4-ethenylsulfonylphenyl)sulfonylthiophen-2-yl]methyl]carbamate
CID 130358030
tert-butyl N-[4-[(5-bromothiophen-2-yl)methylamino]-4-oxobutyl]carbamate
CID 55590483
tert-butyl N-[(5-bromo-1,3-benzothiazol-2-yl)methyl]carbamate
CID 135336645
tert-butyl N-[2-(3-fluoro-5-methylsulfonylphenoxy)ethyl]carbamate
CID 70980523

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[5-(3-bromo-5-methylsulfonylphenyl)sulfanylthiophen-2-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[5-(3-bromo-5-methylsulfonylphenyl)sulfanylthiophen-2-yl]methyl]carbamate (CID 130358419) is tert-butyl N-[[5-(3-bromo-5-methylsulfonylphenyl)sulfanylthiophen-2-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[5-(3-bromo-5-methylsulfonylphenyl)sulfanylthiophen-2-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[5-(3-bromo-5-methylsulfonylphenyl)sulfanylthiophen-2-yl]methyl]carbamate is CC(C)(C)OC(=O)NCc1ccc(Sc2cc(Br)cc(S(C)(=O)=O)c2)s1.
What is the InChIKey of tert-butyl N-[[5-(3-bromo-5-methylsulfonylphenyl)sulfanylthiophen-2-yl]methyl]carbamate?
The InChIKey is AVZIXWOFSDMBAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrNO4S3/c1-17(2,3)23-16(20)19-10-12-5-6-15(24-12)25-13-7-11(18)8-14(9-13)26(4,21)22/h5-9H,10H2,1-4H3,(H,19,20).
What are the key properties of tert-butyl N-[[5-(3-bromo-5-methylsulfonylphenyl)sulfanylthiophen-2-yl]methyl]carbamate?
tert-butyl N-[[5-(3-bromo-5-methylsulfonylphenyl)sulfanylthiophen-2-yl]methyl]carbamate has a molecular weight of 478.46 g/mol, XLogP of 5.09, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[5-(3-bromo-5-methylsulfonylphenyl)sulfanylthiophen-2-yl]methyl]carbamate is sourced from PubChem (CID 130358419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).