2-[4-bromo-5-(3-fluorophenyl)sulfanylthiophen-2-yl]ethylcarbamic acid

C13H11BrFNO2S2 — CID 68924788

IUPAC2-[4-bromo-5-(3-fluorophenyl)sulfanylthiophen-2-yl]ethylcarbamic acid
SMILESO=C(O)NCCc1cc(Br)c(Sc2cccc(F)c2)s1
InChIInChI=1S/C13H11BrFNO2S2/c14-11-7-10(4-5-16-13(17)18)20-12(11)19-9-3-1-2-8(15)6-9/h1-3,6-7,16H,4-5H2,(H,17,18)
InChIKeyMPDCAXXSCPPMMB-UHFFFAOYSA-N
MW376.27 g/mol
LogP4.61
Rot. Bonds5

About 2-[4-bromo-5-(3-fluorophenyl)sulfanylthiophen-2-yl]ethylcarbamic acid

2-[4-bromo-5-(3-fluorophenyl)sulfanylthiophen-2-yl]ethylcarbamic acid (PubChem CID 68924788) has the molecular formula C13H11BrFNO2S2 and a molecular weight of 376.27 g/mol. Its IUPAC name is 2-[4-bromo-5-(3-fluorophenyl)sulfanylthiophen-2-yl]ethylcarbamic acid.

Molecular Properties

Compound Name2-[4-bromo-5-(3-fluorophenyl)sulfanylthiophen-2-yl]ethylcarbamic acid
PubChem CID68924788
Molecular FormulaC13H11BrFNO2S2
Molecular Weight376.27 g/mol
Exact Mass374.94
IUPAC Name2-[4-bromo-5-(3-fluorophenyl)sulfanylthiophen-2-yl]ethylcarbamic acid
SMILESO=C(O)NCCc1cc(Br)c(Sc2cccc(F)c2)s1
InChIInChI=1S/C13H11BrFNO2S2/c14-11-7-10(4-5-16-13(17)18)20-12(11)19-9-3-1-2-8(15)6-9/h1-3,6-7,16H,4-5H2,(H,17,18)
InChIKeyMPDCAXXSCPPMMB-UHFFFAOYSA-N
XLogP4.61
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.27
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-5-(3-fluorophenyl)sulfanylthiophen-2-yl]ethylcarbamic acid?
The IUPAC name of 2-[4-bromo-5-(3-fluorophenyl)sulfanylthiophen-2-yl]ethylcarbamic acid (CID 68924788) is 2-[4-bromo-5-(3-fluorophenyl)sulfanylthiophen-2-yl]ethylcarbamic acid.
What is the SMILES notation for 2-[4-bromo-5-(3-fluorophenyl)sulfanylthiophen-2-yl]ethylcarbamic acid?
The canonical SMILES for 2-[4-bromo-5-(3-fluorophenyl)sulfanylthiophen-2-yl]ethylcarbamic acid is O=C(O)NCCc1cc(Br)c(Sc2cccc(F)c2)s1.
What is the InChIKey of 2-[4-bromo-5-(3-fluorophenyl)sulfanylthiophen-2-yl]ethylcarbamic acid?
The InChIKey is MPDCAXXSCPPMMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrFNO2S2/c14-11-7-10(4-5-16-13(17)18)20-12(11)19-9-3-1-2-8(15)6-9/h1-3,6-7,16H,4-5H2,(H,17,18).
What are the key properties of 2-[4-bromo-5-(3-fluorophenyl)sulfanylthiophen-2-yl]ethylcarbamic acid?
2-[4-bromo-5-(3-fluorophenyl)sulfanylthiophen-2-yl]ethylcarbamic acid has a molecular weight of 376.27 g/mol, XLogP of 4.61, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-5-(3-fluorophenyl)sulfanylthiophen-2-yl]ethylcarbamic acid is sourced from PubChem (CID 68924788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).