ethyl N-[2-(4-bromothiophen-2-yl)ethyl]carbamate

C9H12BrNO2S — CID 66801955

IUPACethyl N-[2-(4-bromothiophen-2-yl)ethyl]carbamate
SMILESCCOC(=O)NCCc1cc(Br)cs1
InChIInChI=1S/C9H12BrNO2S/c1-2-13-9(12)11-4-3-8-5-7(10)6-14-8/h5-6H,2-4H2,1H3,(H,11,12)
InChIKeyWRLJZWSTQDQEBK-UHFFFAOYSA-N
MW278.17 g/mol
LogP2.80
Rot. Bonds4

About ethyl N-[2-(4-bromothiophen-2-yl)ethyl]carbamate

ethyl N-[2-(4-bromothiophen-2-yl)ethyl]carbamate (PubChem CID 66801955) has the molecular formula C9H12BrNO2S and a molecular weight of 278.17 g/mol. Its IUPAC name is ethyl N-[2-(4-bromothiophen-2-yl)ethyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-(4-bromothiophen-2-yl)ethyl]carbamate
PubChem CID66801955
Molecular FormulaC9H12BrNO2S
Molecular Weight278.17 g/mol
Exact Mass276.98
IUPAC Nameethyl N-[2-(4-bromothiophen-2-yl)ethyl]carbamate
SMILESCCOC(=O)NCCc1cc(Br)cs1
InChIInChI=1S/C9H12BrNO2S/c1-2-13-9(12)11-4-3-8-5-7(10)6-14-8/h5-6H,2-4H2,1H3,(H,11,12)
InChIKeyWRLJZWSTQDQEBK-UHFFFAOYSA-N
XLogP2.80
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.17
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-(4-bromothiophen-2-yl)ethyl]carbamate?
The IUPAC name of ethyl N-[2-(4-bromothiophen-2-yl)ethyl]carbamate (CID 66801955) is ethyl N-[2-(4-bromothiophen-2-yl)ethyl]carbamate.
What is the SMILES notation for ethyl N-[2-(4-bromothiophen-2-yl)ethyl]carbamate?
The canonical SMILES for ethyl N-[2-(4-bromothiophen-2-yl)ethyl]carbamate is CCOC(=O)NCCc1cc(Br)cs1.
What is the InChIKey of ethyl N-[2-(4-bromothiophen-2-yl)ethyl]carbamate?
The InChIKey is WRLJZWSTQDQEBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrNO2S/c1-2-13-9(12)11-4-3-8-5-7(10)6-14-8/h5-6H,2-4H2,1H3,(H,11,12).
What are the key properties of ethyl N-[2-(4-bromothiophen-2-yl)ethyl]carbamate?
ethyl N-[2-(4-bromothiophen-2-yl)ethyl]carbamate has a molecular weight of 278.17 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-(4-bromothiophen-2-yl)ethyl]carbamate is sourced from PubChem (CID 66801955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).