methyl 3-[3-(2-bromophenyl)sulfanylpropanoylamino]thiophene-2-carboxylate

C15H14BrNO3S2 — CID 55756849

IUPACmethyl 3-[3-(2-bromophenyl)sulfanylpropanoylamino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)CCSc1ccccc1Br
InChIInChI=1S/C15H14BrNO3S2/c1-20-15(19)14-11(6-8-22-14)17-13(18)7-9-21-12-5-3-2-4-10(12)16/h2-6,8H,7,9H2,1H3,(H,17,18)
InChIKeyKARCIGCOZKHGBU-UHFFFAOYSA-N
MW400.32 g/mol
LogP4.42
Rot. Bonds6

About methyl 3-[3-(2-bromophenyl)sulfanylpropanoylamino]thiophene-2-carboxylate

methyl 3-[3-(2-bromophenyl)sulfanylpropanoylamino]thiophene-2-carboxylate (PubChem CID 55756849) has the molecular formula C15H14BrNO3S2 and a molecular weight of 400.32 g/mol. Its IUPAC name is methyl 3-[3-(2-bromophenyl)sulfanylpropanoylamino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[3-(2-bromophenyl)sulfanylpropanoylamino]thiophene-2-carboxylate
PubChem CID55756849
Molecular FormulaC15H14BrNO3S2
Molecular Weight400.32 g/mol
Exact Mass398.96
IUPAC Namemethyl 3-[3-(2-bromophenyl)sulfanylpropanoylamino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)CCSc1ccccc1Br
InChIInChI=1S/C15H14BrNO3S2/c1-20-15(19)14-11(6-8-22-14)17-13(18)7-9-21-12-5-3-2-4-10(12)16/h2-6,8H,7,9H2,1H3,(H,17,18)
InChIKeyKARCIGCOZKHGBU-UHFFFAOYSA-N
XLogP4.42
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.32
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(2-bromophenyl)sulfanylpropanoylamino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[3-(2-bromophenyl)sulfanylpropanoylamino]thiophene-2-carboxylate (CID 55756849) is methyl 3-[3-(2-bromophenyl)sulfanylpropanoylamino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[3-(2-bromophenyl)sulfanylpropanoylamino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[3-(2-bromophenyl)sulfanylpropanoylamino]thiophene-2-carboxylate is COC(=O)c1sccc1NC(=O)CCSc1ccccc1Br.
What is the InChIKey of methyl 3-[3-(2-bromophenyl)sulfanylpropanoylamino]thiophene-2-carboxylate?
The InChIKey is KARCIGCOZKHGBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrNO3S2/c1-20-15(19)14-11(6-8-22-14)17-13(18)7-9-21-12-5-3-2-4-10(12)16/h2-6,8H,7,9H2,1H3,(H,17,18).
What are the key properties of methyl 3-[3-(2-bromophenyl)sulfanylpropanoylamino]thiophene-2-carboxylate?
methyl 3-[3-(2-bromophenyl)sulfanylpropanoylamino]thiophene-2-carboxylate has a molecular weight of 400.32 g/mol, XLogP of 4.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(2-bromophenyl)sulfanylpropanoylamino]thiophene-2-carboxylate is sourced from PubChem (CID 55756849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).