ethyl 2-[2-bromo-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpropanoate

C15H19BrFNO3S — CID 139689567

IUPACethyl 2-[2-bromo-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpropanoate
SMILESCCOC(=O)C(C)Sc1cc(NC(=O)C(C)C)c(F)cc1Br
InChIInChI=1S/C15H19BrFNO3S/c1-5-21-15(20)9(4)22-13-7-12(11(17)6-10(13)16)18-14(19)8(2)3/h6-9H,5H2,1-4H3,(H,18,19)
InChIKeyPDIGDPZRMRSSJP-UHFFFAOYSA-N
MW392.29 g/mol
LogP4.23
Rot. Bonds6

About ethyl 2-[2-bromo-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpropanoate

ethyl 2-[2-bromo-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpropanoate (PubChem CID 139689567) has the molecular formula C15H19BrFNO3S and a molecular weight of 392.29 g/mol. Its IUPAC name is ethyl 2-[2-bromo-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpropanoate.

Molecular Properties

Compound Nameethyl 2-[2-bromo-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpropanoate
PubChem CID139689567
Molecular FormulaC15H19BrFNO3S
Molecular Weight392.29 g/mol
Exact Mass391.03
IUPAC Nameethyl 2-[2-bromo-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpropanoate
SMILESCCOC(=O)C(C)Sc1cc(NC(=O)C(C)C)c(F)cc1Br
InChIInChI=1S/C15H19BrFNO3S/c1-5-21-15(20)9(4)22-13-7-12(11(17)6-10(13)16)18-14(19)8(2)3/h6-9H,5H2,1-4H3,(H,18,19)
InChIKeyPDIGDPZRMRSSJP-UHFFFAOYSA-N
XLogP4.23
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.29
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

propyl 2-(5-acetamido-2-bromo-4-fluorophenyl)sulfanylpropanoate
CID 139690057
propan-2-yl 2-[2-bromo-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanyl-3-methylbutanoate
CID 139689814
4-bromo-5-(1-ethoxy-1-oxopropan-2-yl)sulfanyl-2-fluorobenzoic acid
CID 139689292
methyl 2-[2,4-difluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpropanoate
CID 139690150
tert-butyl 2-[2-bromo-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanyl-3-methylbutanoate
CID 139689749
ethyl 2-[2,4-difluoro-5-(propanoylamino)phenyl]sulfanylpropanoate
CID 139689608
ethyl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanyl-3-methylbutanoate
CID 139689577
propyl 2-(5-acetamido-2-bromo-4-fluorophenyl)sulfanyl-3-methylbutanoate
CID 139690331
methyl 2-(5-benzamido-2-bromo-4-fluorophenyl)sulfanylpropanoate
CID 139689558
butyl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanylpropanoate
CID 139689435
propyl 2-[2,4-difluoro-5-(2-methylpropanoylamino)phenyl]sulfanyl-3-methylbutanoate
CID 139689499
propan-2-yl 2-[2-bromo-4-fluoro-5-(propanoylamino)phenyl]sulfanylpentanoate
CID 139689964

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-bromo-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpropanoate?
The IUPAC name of ethyl 2-[2-bromo-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpropanoate (CID 139689567) is ethyl 2-[2-bromo-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpropanoate.
What is the SMILES notation for ethyl 2-[2-bromo-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpropanoate?
The canonical SMILES for ethyl 2-[2-bromo-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpropanoate is CCOC(=O)C(C)Sc1cc(NC(=O)C(C)C)c(F)cc1Br.
What is the InChIKey of ethyl 2-[2-bromo-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpropanoate?
The InChIKey is PDIGDPZRMRSSJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrFNO3S/c1-5-21-15(20)9(4)22-13-7-12(11(17)6-10(13)16)18-14(19)8(2)3/h6-9H,5H2,1-4H3,(H,18,19).
What are the key properties of ethyl 2-[2-bromo-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpropanoate?
ethyl 2-[2-bromo-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpropanoate has a molecular weight of 392.29 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-bromo-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpropanoate is sourced from PubChem (CID 139689567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).