methyl 2-[3-(4-bromophenyl)sulfanylpropanoylamino]thiophene-3-carboxylate

C15H14BrNO3S2 — CID 25113827

IUPACmethyl 2-[3-(4-bromophenyl)sulfanylpropanoylamino]thiophene-3-carboxylate
SMILESCOC(=O)c1ccsc1NC(=O)CCSc1ccc(Br)cc1
InChIInChI=1S/C15H14BrNO3S2/c1-20-15(19)12-6-8-22-14(12)17-13(18)7-9-21-11-4-2-10(16)3-5-11/h2-6,8H,7,9H2,1H3,(H,17,18)
InChIKeyLQVTWUNQOKWPHZ-UHFFFAOYSA-N
MW400.32 g/mol
LogP4.42
Rot. Bonds6

About methyl 2-[3-(4-bromophenyl)sulfanylpropanoylamino]thiophene-3-carboxylate

methyl 2-[3-(4-bromophenyl)sulfanylpropanoylamino]thiophene-3-carboxylate (PubChem CID 25113827) has the molecular formula C15H14BrNO3S2 and a molecular weight of 400.32 g/mol. Its IUPAC name is methyl 2-[3-(4-bromophenyl)sulfanylpropanoylamino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[3-(4-bromophenyl)sulfanylpropanoylamino]thiophene-3-carboxylate
PubChem CID25113827
Molecular FormulaC15H14BrNO3S2
Molecular Weight400.32 g/mol
Exact Mass398.96
IUPAC Namemethyl 2-[3-(4-bromophenyl)sulfanylpropanoylamino]thiophene-3-carboxylate
SMILESCOC(=O)c1ccsc1NC(=O)CCSc1ccc(Br)cc1
InChIInChI=1S/C15H14BrNO3S2/c1-20-15(19)12-6-8-22-14(12)17-13(18)7-9-21-11-4-2-10(16)3-5-11/h2-6,8H,7,9H2,1H3,(H,17,18)
InChIKeyLQVTWUNQOKWPHZ-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 2-[3-(4-bromophenyl)sulfanylpropanoylamino]thiophene-3-carboxylate?
The IUPAC name of methyl 2-[3-(4-bromophenyl)sulfanylpropanoylamino]thiophene-3-carboxylate (CID 25113827) is methyl 2-[3-(4-bromophenyl)sulfanylpropanoylamino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[3-(4-bromophenyl)sulfanylpropanoylamino]thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[3-(4-bromophenyl)sulfanylpropanoylamino]thiophene-3-carboxylate is COC(=O)c1ccsc1NC(=O)CCSc1ccc(Br)cc1.
What is the InChIKey of methyl 2-[3-(4-bromophenyl)sulfanylpropanoylamino]thiophene-3-carboxylate?
The InChIKey is LQVTWUNQOKWPHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrNO3S2/c1-20-15(19)12-6-8-22-14(12)17-13(18)7-9-21-11-4-2-10(16)3-5-11/h2-6,8H,7,9H2,1H3,(H,17,18).
What are the key properties of methyl 2-[3-(4-bromophenyl)sulfanylpropanoylamino]thiophene-3-carboxylate?
methyl 2-[3-(4-bromophenyl)sulfanylpropanoylamino]thiophene-3-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 2-[3-(4-bromophenyl)sulfanylpropanoylamino]thiophene-3-carboxylate is sourced from PubChem (CID 25113827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).