methyl 4-benzylsulfanyl-2-bromo-5-[(2-methylpropan-2-yl)oxycarbonylamino]thiophene-3-carboxylate

C18H20BrNO4S2 — CID 10671561

IUPACmethyl 4-benzylsulfanyl-2-bromo-5-[(2-methylpropan-2-yl)oxycarbonylamino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(Br)sc(NC(=O)OC(C)(C)C)c1SCc1ccccc1
InChIInChI=1S/C18H20BrNO4S2/c1-18(2,3)24-17(22)20-15-13(12(14(19)26-15)16(21)23-4)25-10-11-8-6-5-7-9-11/h5-9H,10H2,1-4H3,(H,20,22)
InChIKeyBGQJQLABJPCLHT-UHFFFAOYSA-N
MW458.40 g/mol
LogP5.94
Rot. Bonds5

About methyl 4-benzylsulfanyl-2-bromo-5-[(2-methylpropan-2-yl)oxycarbonylamino]thiophene-3-carboxylate

methyl 4-benzylsulfanyl-2-bromo-5-[(2-methylpropan-2-yl)oxycarbonylamino]thiophene-3-carboxylate (PubChem CID 10671561) has the molecular formula C18H20BrNO4S2 and a molecular weight of 458.40 g/mol. Its IUPAC name is methyl 4-benzylsulfanyl-2-bromo-5-[(2-methylpropan-2-yl)oxycarbonylamino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-benzylsulfanyl-2-bromo-5-[(2-methylpropan-2-yl)oxycarbonylamino]thiophene-3-carboxylate
PubChem CID10671561
Molecular FormulaC18H20BrNO4S2
Molecular Weight458.40 g/mol
Exact Mass457.00
IUPAC Namemethyl 4-benzylsulfanyl-2-bromo-5-[(2-methylpropan-2-yl)oxycarbonylamino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(Br)sc(NC(=O)OC(C)(C)C)c1SCc1ccccc1
InChIInChI=1S/C18H20BrNO4S2/c1-18(2,3)24-17(22)20-15-13(12(14(19)26-15)16(21)23-4)25-10-11-8-6-5-7-9-11/h5-9H,10H2,1-4H3,(H,20,22)
InChIKeyBGQJQLABJPCLHT-UHFFFAOYSA-N
XLogP5.94
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.40
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-benzylsulfanyl-2-bromo-5-[(2-methylpropan-2-yl)oxycarbonylamino]thiophene-3-carboxylate with MolForge

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Related Compounds

methyl 4-benzylsulfanyl-5-(2,2-dimethylpropanoylamino)thiophene-3-carboxylate
CID 991922
tert-butyl N-(2-benzylsulfanyl-2-methylpropyl)carbamate
CID 67723796
tert-butyl N-[2-benzylsulfanyl-5-(hydroxymethyl)pyrimidin-4-yl]carbamate
CID 170992890
methyl 3-amino-2-benzylsulfanylbenzoate
CID 15430886
tert-butyl N-(3-benzylsulfanylpropyl)carbamate
CID 71600352
3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-5-(phenylmethoxycarbonylamino)thiophene-2-carboxylic acid
CID 142777576
benzylsulfanyl-[(2-methylpropan-2-yl)oxycarbonylamino]carbamic acid
CID 156714198
tert-butyl N-(2-phenylethyl)carbamate;ethane
CID 177159157
tert-butyl N-[4-[(2-phenylacetyl)amino]phenyl]carbamate
CID 54013674
benzyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamic acid
CID 143832483
(2R)-3-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2724757
4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylthiophene-3-carboxylic acid
CID 59373270

Frequently Asked Questions

What is the IUPAC name of methyl 4-benzylsulfanyl-2-bromo-5-[(2-methylpropan-2-yl)oxycarbonylamino]thiophene-3-carboxylate?
The IUPAC name of methyl 4-benzylsulfanyl-2-bromo-5-[(2-methylpropan-2-yl)oxycarbonylamino]thiophene-3-carboxylate (CID 10671561) is methyl 4-benzylsulfanyl-2-bromo-5-[(2-methylpropan-2-yl)oxycarbonylamino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 4-benzylsulfanyl-2-bromo-5-[(2-methylpropan-2-yl)oxycarbonylamino]thiophene-3-carboxylate?
The canonical SMILES for methyl 4-benzylsulfanyl-2-bromo-5-[(2-methylpropan-2-yl)oxycarbonylamino]thiophene-3-carboxylate is COC(=O)c1c(Br)sc(NC(=O)OC(C)(C)C)c1SCc1ccccc1.
What is the InChIKey of methyl 4-benzylsulfanyl-2-bromo-5-[(2-methylpropan-2-yl)oxycarbonylamino]thiophene-3-carboxylate?
The InChIKey is BGQJQLABJPCLHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrNO4S2/c1-18(2,3)24-17(22)20-15-13(12(14(19)26-15)16(21)23-4)25-10-11-8-6-5-7-9-11/h5-9H,10H2,1-4H3,(H,20,22).
What are the key properties of methyl 4-benzylsulfanyl-2-bromo-5-[(2-methylpropan-2-yl)oxycarbonylamino]thiophene-3-carboxylate?
methyl 4-benzylsulfanyl-2-bromo-5-[(2-methylpropan-2-yl)oxycarbonylamino]thiophene-3-carboxylate has a molecular weight of 458.40 g/mol, XLogP of 5.94, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-benzylsulfanyl-2-bromo-5-[(2-methylpropan-2-yl)oxycarbonylamino]thiophene-3-carboxylate is sourced from PubChem (CID 10671561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).