2-[4-bromo-5-(3-fluorophenyl)sulfanylthiophen-2-yl]ethyl-tert-butylcarbamic acid

C17H19BrFNO2S2 — CID 68792312

IUPAC2-[4-bromo-5-(3-fluorophenyl)sulfanylthiophen-2-yl]ethyl-tert-butylcarbamic acid
SMILESCC(C)(C)N(CCc1cc(Br)c(Sc2cccc(F)c2)s1)C(=O)O
InChIInChI=1S/C17H19BrFNO2S2/c1-17(2,3)20(16(21)22)8-7-13-10-14(18)15(24-13)23-12-6-4-5-11(19)9-12/h4-6,9-10H,7-8H2,1-3H3,(H,21,22)
InChIKeyBVSFGLSPSQVUIC-UHFFFAOYSA-N
MW432.38 g/mol
LogP6.12
Rot. Bonds5

About 2-[4-bromo-5-(3-fluorophenyl)sulfanylthiophen-2-yl]ethyl-tert-butylcarbamic acid

2-[4-bromo-5-(3-fluorophenyl)sulfanylthiophen-2-yl]ethyl-tert-butylcarbamic acid (PubChem CID 68792312) has the molecular formula C17H19BrFNO2S2 and a molecular weight of 432.38 g/mol. Its IUPAC name is 2-[4-bromo-5-(3-fluorophenyl)sulfanylthiophen-2-yl]ethyl-tert-butylcarbamic acid.

Molecular Properties

Compound Name2-[4-bromo-5-(3-fluorophenyl)sulfanylthiophen-2-yl]ethyl-tert-butylcarbamic acid
PubChem CID68792312
Molecular FormulaC17H19BrFNO2S2
Molecular Weight432.38 g/mol
Exact Mass431.00
IUPAC Name2-[4-bromo-5-(3-fluorophenyl)sulfanylthiophen-2-yl]ethyl-tert-butylcarbamic acid
SMILESCC(C)(C)N(CCc1cc(Br)c(Sc2cccc(F)c2)s1)C(=O)O
InChIInChI=1S/C17H19BrFNO2S2/c1-17(2,3)20(16(21)22)8-7-13-10-14(18)15(24-13)23-12-6-4-5-11(19)9-12/h4-6,9-10H,7-8H2,1-3H3,(H,21,22)
InChIKeyBVSFGLSPSQVUIC-UHFFFAOYSA-N
XLogP6.12
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.38
LogP ≤ 56.12
H-Bond Donors ≤ 51
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]ethyl-tert-butylcarbamic acid?
The IUPAC name of 2-[4-bromo-5-(3-fluorophenyl)sulfanylthiophen-2-yl]ethyl-tert-butylcarbamic acid (CID 68792312) is 2-[4-bromo-5-(3-fluorophenyl)sulfanylthiophen-2-yl]ethyl-tert-butylcarbamic acid.
What is the SMILES notation for 2-[4-bromo-5-(3-fluorophenyl)sulfanylthiophen-2-yl]ethyl-tert-butylcarbamic acid?
The canonical SMILES for 2-[4-bromo-5-(3-fluorophenyl)sulfanylthiophen-2-yl]ethyl-tert-butylcarbamic acid is CC(C)(C)N(CCc1cc(Br)c(Sc2cccc(F)c2)s1)C(=O)O.
What is the InChIKey of 2-[4-bromo-5-(3-fluorophenyl)sulfanylthiophen-2-yl]ethyl-tert-butylcarbamic acid?
The InChIKey is BVSFGLSPSQVUIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrFNO2S2/c1-17(2,3)20(16(21)22)8-7-13-10-14(18)15(24-13)23-12-6-4-5-11(19)9-12/h4-6,9-10H,7-8H2,1-3H3,(H,21,22).
What are the key properties of 2-[4-bromo-5-(3-fluorophenyl)sulfanylthiophen-2-yl]ethyl-tert-butylcarbamic acid?
2-[4-bromo-5-(3-fluorophenyl)sulfanylthiophen-2-yl]ethyl-tert-butylcarbamic acid has a molecular weight of 432.38 g/mol, XLogP of 6.12, 5 rotatable bonds, 1 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]ethyl-tert-butylcarbamic acid is sourced from PubChem (CID 68792312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).