methyl 3-[(2-bromophenyl)sulfinyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]thiophene-2-carboxylate

C17H18BrNO5S2 — CID 143652794

IUPACmethyl 3-[(2-bromophenyl)sulfinyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1N(C(=O)OC(C)(C)C)S(=O)c1ccccc1Br
InChIInChI=1S/C17H18BrNO5S2/c1-17(2,3)24-16(21)19(12-9-10-25-14(12)15(20)23-4)26(22)13-8-6-5-7-11(13)18/h5-10H,1-4H3
InChIKeyWTGLLQSUHXDEOI-UHFFFAOYSA-N
MW460.37 g/mol
LogP4.76
Rot. Bonds4

About methyl 3-[(2-bromophenyl)sulfinyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]thiophene-2-carboxylate

methyl 3-[(2-bromophenyl)sulfinyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]thiophene-2-carboxylate (PubChem CID 143652794) has the molecular formula C17H18BrNO5S2 and a molecular weight of 460.37 g/mol. Its IUPAC name is methyl 3-[(2-bromophenyl)sulfinyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(2-bromophenyl)sulfinyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]thiophene-2-carboxylate
PubChem CID143652794
Molecular FormulaC17H18BrNO5S2
Molecular Weight460.37 g/mol
Exact Mass458.98
IUPAC Namemethyl 3-[(2-bromophenyl)sulfinyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1N(C(=O)OC(C)(C)C)S(=O)c1ccccc1Br
InChIInChI=1S/C17H18BrNO5S2/c1-17(2,3)24-16(21)19(12-9-10-25-14(12)15(20)23-4)26(22)13-8-6-5-7-11(13)18/h5-10H,1-4H3
InChIKeyWTGLLQSUHXDEOI-UHFFFAOYSA-N
XLogP4.76
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.37
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-bromophenyl)sulfinyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[(2-bromophenyl)sulfinyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]thiophene-2-carboxylate (CID 143652794) is methyl 3-[(2-bromophenyl)sulfinyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[(2-bromophenyl)sulfinyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[(2-bromophenyl)sulfinyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]thiophene-2-carboxylate is COC(=O)c1sccc1N(C(=O)OC(C)(C)C)S(=O)c1ccccc1Br.
What is the InChIKey of methyl 3-[(2-bromophenyl)sulfinyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]thiophene-2-carboxylate?
The InChIKey is WTGLLQSUHXDEOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO5S2/c1-17(2,3)24-16(21)19(12-9-10-25-14(12)15(20)23-4)26(22)13-8-6-5-7-11(13)18/h5-10H,1-4H3.
What are the key properties of methyl 3-[(2-bromophenyl)sulfinyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]thiophene-2-carboxylate?
methyl 3-[(2-bromophenyl)sulfinyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]thiophene-2-carboxylate has a molecular weight of 460.37 g/mol, XLogP of 4.76, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-bromophenyl)sulfinyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 143652794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).