ethyl 2-[(2,5-dibromothiophen-3-yl)sulfonyl-ethylamino]acetate

C10H13Br2NO4S2 — CID 54900381

IUPACethyl 2-[(2,5-dibromothiophen-3-yl)sulfonyl-ethylamino]acetate
SMILESCCOC(=O)CN(CC)S(=O)(=O)c1cc(Br)sc1Br
InChIInChI=1S/C10H13Br2NO4S2/c1-3-13(6-9(14)17-4-2)19(15,16)7-5-8(11)18-10(7)12/h5H,3-4,6H2,1-2H3
InChIKeyPMMHQIPEMYVJPN-UHFFFAOYSA-N
MW435.16 g/mol
LogP2.85
Rot. Bonds6

About ethyl 2-[(2,5-dibromothiophen-3-yl)sulfonyl-ethylamino]acetate

ethyl 2-[(2,5-dibromothiophen-3-yl)sulfonyl-ethylamino]acetate (PubChem CID 54900381) has the molecular formula C10H13Br2NO4S2 and a molecular weight of 435.16 g/mol. Its IUPAC name is ethyl 2-[(2,5-dibromothiophen-3-yl)sulfonyl-ethylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[(2,5-dibromothiophen-3-yl)sulfonyl-ethylamino]acetate
PubChem CID54900381
Molecular FormulaC10H13Br2NO4S2
Molecular Weight435.16 g/mol
Exact Mass432.87
IUPAC Nameethyl 2-[(2,5-dibromothiophen-3-yl)sulfonyl-ethylamino]acetate
SMILESCCOC(=O)CN(CC)S(=O)(=O)c1cc(Br)sc1Br
InChIInChI=1S/C10H13Br2NO4S2/c1-3-13(6-9(14)17-4-2)19(15,16)7-5-8(11)18-10(7)12/h5H,3-4,6H2,1-2H3
InChIKeyPMMHQIPEMYVJPN-UHFFFAOYSA-N
XLogP2.85
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.16
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2,5-dibromothiophen-3-yl)sulfonyl-ethylamino]acetate?
The IUPAC name of ethyl 2-[(2,5-dibromothiophen-3-yl)sulfonyl-ethylamino]acetate (CID 54900381) is ethyl 2-[(2,5-dibromothiophen-3-yl)sulfonyl-ethylamino]acetate.
What is the SMILES notation for ethyl 2-[(2,5-dibromothiophen-3-yl)sulfonyl-ethylamino]acetate?
The canonical SMILES for ethyl 2-[(2,5-dibromothiophen-3-yl)sulfonyl-ethylamino]acetate is CCOC(=O)CN(CC)S(=O)(=O)c1cc(Br)sc1Br.
What is the InChIKey of ethyl 2-[(2,5-dibromothiophen-3-yl)sulfonyl-ethylamino]acetate?
The InChIKey is PMMHQIPEMYVJPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13Br2NO4S2/c1-3-13(6-9(14)17-4-2)19(15,16)7-5-8(11)18-10(7)12/h5H,3-4,6H2,1-2H3.
What are the key properties of ethyl 2-[(2,5-dibromothiophen-3-yl)sulfonyl-ethylamino]acetate?
ethyl 2-[(2,5-dibromothiophen-3-yl)sulfonyl-ethylamino]acetate has a molecular weight of 435.16 g/mol, XLogP of 2.85, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2,5-dibromothiophen-3-yl)sulfonyl-ethylamino]acetate is sourced from PubChem (CID 54900381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).