methyl 3-[[2-(2-bromophenyl)sulfanylacetyl]amino]thiophene-2-carboxylate

C14H12BrNO3S2 — CID 36724708

IUPACmethyl 3-[[2-(2-bromophenyl)sulfanylacetyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)CSc1ccccc1Br
InChIInChI=1S/C14H12BrNO3S2/c1-19-14(18)13-10(6-7-20-13)16-12(17)8-21-11-5-3-2-4-9(11)15/h2-7H,8H2,1H3,(H,16,17)
InChIKeyCOMYNVPFGYLADO-UHFFFAOYSA-N
MW386.29 g/mol
LogP4.03
Rot. Bonds5

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

methyl 3-[[2-(2-bromophenyl)sulfanylacetyl]amino]thiophene-2-carboxylate (PubChem CID 36724708) has the molecular formula C14H12BrNO3S2 and a molecular weight of 386.29 g/mol. Its IUPAC name is methyl 3-[[2-(2-bromophenyl)sulfanylacetyl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[2-(2-bromophenyl)sulfanylacetyl]amino]thiophene-2-carboxylate
PubChem CID36724708
Molecular FormulaC14H12BrNO3S2
Molecular Weight386.29 g/mol
Exact Mass384.94
IUPAC Namemethyl 3-[[2-(2-bromophenyl)sulfanylacetyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)CSc1ccccc1Br
InChIInChI=1S/C14H12BrNO3S2/c1-19-14(18)13-10(6-7-20-13)16-12(17)8-21-11-5-3-2-4-9(11)15/h2-7H,8H2,1H3,(H,16,17)
InChIKeyCOMYNVPFGYLADO-UHFFFAOYSA-N
XLogP4.03
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.29
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(2-bromophenyl)sulfanylacetyl]amino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[[2-(2-bromophenyl)sulfanylacetyl]amino]thiophene-2-carboxylate (CID 36724708) is methyl 3-[[2-(2-bromophenyl)sulfanylacetyl]amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[2-(2-bromophenyl)sulfanylacetyl]amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[2-(2-bromophenyl)sulfanylacetyl]amino]thiophene-2-carboxylate is COC(=O)c1sccc1NC(=O)CSc1ccccc1Br.
What is the InChIKey of methyl 3-[[2-(2-bromophenyl)sulfanylacetyl]amino]thiophene-2-carboxylate?
The InChIKey is COMYNVPFGYLADO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrNO3S2/c1-19-14(18)13-10(6-7-20-13)16-12(17)8-21-11-5-3-2-4-9(11)15/h2-7H,8H2,1H3,(H,16,17).
What are the key properties of methyl 3-[[2-(2-bromophenyl)sulfanylacetyl]amino]thiophene-2-carboxylate?
methyl 3-[[2-(2-bromophenyl)sulfanylacetyl]amino]thiophene-2-carboxylate has a molecular weight of 386.29 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(2-bromophenyl)sulfanylacetyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 36724708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).