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

C19H26BrNO2S2 — CID 145352714

IUPACtert-butyl N-[[5-(3-bromo-5-methylphenyl)sulfanylthiophen-2-yl]methyl]carbamate;ethane
SMILESCC.Cc1cc(Br)cc(Sc2ccc(CNC(=O)OC(C)(C)C)s2)c1
InChIInChI=1S/C17H20BrNO2S2.C2H6/c1-11-7-12(18)9-14(8-11)23-15-6-5-13(22-15)10-19-16(20)21-17(2,3)4;1-2/h5-9H,10H2,1-4H3,(H,19,20);1-2H3
InChIKeyAZLXXDUAFZLPTO-UHFFFAOYSA-N
MW444.46 g/mol
LogP7.02
Rot. Bonds4

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

tert-butyl N-[[5-(3-bromo-5-methylphenyl)sulfanylthiophen-2-yl]methyl]carbamate;ethane (PubChem CID 145352714) has the molecular formula C19H26BrNO2S2 and a molecular weight of 444.46 g/mol. Its IUPAC name is tert-butyl N-[[5-(3-bromo-5-methylphenyl)sulfanylthiophen-2-yl]methyl]carbamate;ethane.

Molecular Properties

Compound Nametert-butyl N-[[5-(3-bromo-5-methylphenyl)sulfanylthiophen-2-yl]methyl]carbamate;ethane
PubChem CID145352714
Molecular FormulaC19H26BrNO2S2
Molecular Weight444.46 g/mol
Exact Mass443.06
IUPAC Nametert-butyl N-[[5-(3-bromo-5-methylphenyl)sulfanylthiophen-2-yl]methyl]carbamate;ethane
SMILESCC.Cc1cc(Br)cc(Sc2ccc(CNC(=O)OC(C)(C)C)s2)c1
InChIInChI=1S/C17H20BrNO2S2.C2H6/c1-11-7-12(18)9-14(8-11)23-15-6-5-13(22-15)10-19-16(20)21-17(2,3)4;1-2/h5-9H,10H2,1-4H3,(H,19,20);1-2H3
InChIKeyAZLXXDUAFZLPTO-UHFFFAOYSA-N
XLogP7.02
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.46
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[[5-(3-bromo-5-methylsulfonylphenyl)sulfanylthiophen-2-yl]methyl]carbamate
CID 130358419
tert-butyl N-[[5-(3-ethyl-5-phenylphenyl)sulfanylthiophen-2-yl]methyl]carbamate
CID 130358548
tert-butyl N-[[5-(3-phenylphenyl)sulfanylthiophen-2-yl]methyl]carbamate
CID 130358256
tert-butyl N-[(5-thiophen-2-ylsulfanylthiophen-2-yl)methyl]carbamate;ethane
CID 145352712
tert-butyl N-[(5-thiophen-2-ylsulfanylthiophen-2-yl)methyl]carbamate
CID 130358403
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-[[5-[3-(4-methylphenyl)-5-methylsulfanylphenyl]sulfanyl-1,3-thiazol-2-yl]methyl]carbamate
CID 130358550
tert-butyl N-[2-[[N-[(5-bromothiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
CID 111883485
tert-butyl N-[2-(3,5-dimethylanilino)propyl]carbamate
CID 103387276
tert-butyl N-[4-[(5-bromothiophen-2-yl)methylamino]-4-oxobutyl]carbamate
CID 55590483
tert-butyl N-[[5-[3-(4-methylphenyl)-4-methylsulfanylphenyl]sulfanyl-1,3-thiazol-2-yl]methyl]carbamate
CID 130358215

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[5-(3-bromo-5-methylphenyl)sulfanylthiophen-2-yl]methyl]carbamate;ethane?
The IUPAC name of tert-butyl N-[[5-(3-bromo-5-methylphenyl)sulfanylthiophen-2-yl]methyl]carbamate;ethane (CID 145352714) is tert-butyl N-[[5-(3-bromo-5-methylphenyl)sulfanylthiophen-2-yl]methyl]carbamate;ethane.
What is the SMILES notation for tert-butyl N-[[5-(3-bromo-5-methylphenyl)sulfanylthiophen-2-yl]methyl]carbamate;ethane?
The canonical SMILES for tert-butyl N-[[5-(3-bromo-5-methylphenyl)sulfanylthiophen-2-yl]methyl]carbamate;ethane is CC.Cc1cc(Br)cc(Sc2ccc(CNC(=O)OC(C)(C)C)s2)c1.
What is the InChIKey of tert-butyl N-[[5-(3-bromo-5-methylphenyl)sulfanylthiophen-2-yl]methyl]carbamate;ethane?
The InChIKey is AZLXXDUAFZLPTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrNO2S2.C2H6/c1-11-7-12(18)9-14(8-11)23-15-6-5-13(22-15)10-19-16(20)21-17(2,3)4;1-2/h5-9H,10H2,1-4H3,(H,19,20);1-2H3.
What are the key properties of tert-butyl N-[[5-(3-bromo-5-methylphenyl)sulfanylthiophen-2-yl]methyl]carbamate;ethane?
tert-butyl N-[[5-(3-bromo-5-methylphenyl)sulfanylthiophen-2-yl]methyl]carbamate;ethane has a molecular weight of 444.46 g/mol, XLogP of 7.02, 4 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-bromo-5-methylphenyl)sulfanylthiophen-2-yl]methyl]carbamate;ethane is sourced from PubChem (CID 145352714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).