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

C14H12BrNO3S2 — CID 25117223

IUPACmethyl 2-[[2-(4-bromophenyl)sulfanylacetyl]amino]thiophene-3-carboxylate
SMILESCOC(=O)c1ccsc1NC(=O)CSc1ccc(Br)cc1
InChIInChI=1S/C14H12BrNO3S2/c1-19-14(18)11-6-7-20-13(11)16-12(17)8-21-10-4-2-9(15)3-5-10/h2-7H,8H2,1H3,(H,16,17)
InChIKeyPONBBVONKOVCEC-UHFFFAOYSA-N
MW386.29 g/mol
LogP4.03
Rot. Bonds5

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

methyl 2-[[2-(4-bromophenyl)sulfanylacetyl]amino]thiophene-3-carboxylate (PubChem CID 25117223) has the molecular formula C14H12BrNO3S2 and a molecular weight of 386.29 g/mol. Its IUPAC name is methyl 2-[[2-(4-bromophenyl)sulfanylacetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-(4-bromophenyl)sulfanylacetyl]amino]thiophene-3-carboxylate
PubChem CID25117223
Molecular FormulaC14H12BrNO3S2
Molecular Weight386.29 g/mol
Exact Mass384.94
IUPAC Namemethyl 2-[[2-(4-bromophenyl)sulfanylacetyl]amino]thiophene-3-carboxylate
SMILESCOC(=O)c1ccsc1NC(=O)CSc1ccc(Br)cc1
InChIInChI=1S/C14H12BrNO3S2/c1-19-14(18)11-6-7-20-13(11)16-12(17)8-21-10-4-2-9(15)3-5-10/h2-7H,8H2,1H3,(H,16,17)
InChIKeyPONBBVONKOVCEC-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 2-[[2-(4-bromophenyl)sulfanylacetyl]amino]thiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2-(4-bromophenyl)sulfanylacetyl]amino]thiophene-3-carboxylate (CID 25117223) is methyl 2-[[2-(4-bromophenyl)sulfanylacetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-(4-bromophenyl)sulfanylacetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-(4-bromophenyl)sulfanylacetyl]amino]thiophene-3-carboxylate is COC(=O)c1ccsc1NC(=O)CSc1ccc(Br)cc1.
What is the InChIKey of methyl 2-[[2-(4-bromophenyl)sulfanylacetyl]amino]thiophene-3-carboxylate?
The InChIKey is PONBBVONKOVCEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrNO3S2/c1-19-14(18)11-6-7-20-13(11)16-12(17)8-21-10-4-2-9(15)3-5-10/h2-7H,8H2,1H3,(H,16,17).
What are the key properties of methyl 2-[[2-(4-bromophenyl)sulfanylacetyl]amino]thiophene-3-carboxylate?
methyl 2-[[2-(4-bromophenyl)sulfanylacetyl]amino]thiophene-3-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 2-[[2-(4-bromophenyl)sulfanylacetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 25117223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).