ethyl 3-(2-amino-5-benzylsulfanyl-4-fluorophenyl)prop-2-enoate

C18H18FNO2S — CID 123589747

IUPACethyl 3-(2-amino-5-benzylsulfanyl-4-fluorophenyl)prop-2-enoate
SMILESCCOC(=O)C=Cc1cc(SCc2ccccc2)c(F)cc1N
InChIInChI=1S/C18H18FNO2S/c1-2-22-18(21)9-8-14-10-17(15(19)11-16(14)20)23-12-13-6-4-3-5-7-13/h3-11H,2,12,20H2,1H3
InChIKeyXIPCCILOWOXMCR-UHFFFAOYSA-N
MW331.41 g/mol
LogP4.28
Rot. Bonds6

About ethyl 3-(2-amino-5-benzylsulfanyl-4-fluorophenyl)prop-2-enoate

ethyl 3-(2-amino-5-benzylsulfanyl-4-fluorophenyl)prop-2-enoate (PubChem CID 123589747) has the molecular formula C18H18FNO2S and a molecular weight of 331.41 g/mol. Its IUPAC name is ethyl 3-(2-amino-5-benzylsulfanyl-4-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-(2-amino-5-benzylsulfanyl-4-fluorophenyl)prop-2-enoate
PubChem CID123589747
Molecular FormulaC18H18FNO2S
Molecular Weight331.41 g/mol
Exact Mass331.10
IUPAC Nameethyl 3-(2-amino-5-benzylsulfanyl-4-fluorophenyl)prop-2-enoate
SMILESCCOC(=O)C=Cc1cc(SCc2ccccc2)c(F)cc1N
InChIInChI=1S/C18H18FNO2S/c1-2-22-18(21)9-8-14-10-17(15(19)11-16(14)20)23-12-13-6-4-3-5-7-13/h3-11H,2,12,20H2,1H3
InChIKeyXIPCCILOWOXMCR-UHFFFAOYSA-N
XLogP4.28
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(2-amino-5-benzylsulfanyl-4-fluorophenyl)prop-2-enoic acid
CID 117736869
Ethyl (E)-3-(2-amino-5-(benzylthio)-4-fluorophenyl)acrylate
CID 117746832
methyl (E)-3-[2-[[3-(trifluoromethyl)phenyl]sulfanylamino]phenyl]prop-2-enoate
CID 145156813
methyl (2E,4E)-5-[2-[2-[[(2-fluorophenyl)-methyl-oxo-lambda6-sulfanylidene]amino]phenyl]ethynyl]-2-methylhepta-2,4,6-trienoate
CID 153617500
ethyl (E)-3-(6-amino-3-benzylsulfanyl-2-fluorophenyl)prop-2-enoate
CID 162497952
ethyl (E)-3-[3-[3-(trifluoromethyl)anilino]sulfanylphenyl]prop-2-enoate
CID 163762354
methyl (2E,4E)-5-[2-[2-[[(3-fluorophenyl)-methyl-oxo-lambda6-sulfanylidene]amino]phenyl]ethynyl]-2-methylhepta-2,4,6-trienoate
CID 166892126
3-(2-Amino-5-benzylsulfanyl-4-fluorophenyl)prop-2-enoic acid
CID 173560102
(E)-3-(6-amino-3-benzylsulfanyl-2-fluorophenyl)prop-2-enoic acid
CID 175393801
3-(6-Amino-3-benzylsulfanyl-2-fluorophenyl)prop-2-enoic acid
CID 175393808
Ethyl 3-(5-methyl-2-aminophenylmercapto)crotonate
CID 129782505
2-(2-fluorophenyl)sulfanylethyl (E)-3-(2-nitrophenyl)prop-2-enoate
CID 7794863

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-amino-5-benzylsulfanyl-4-fluorophenyl)prop-2-enoate?
The IUPAC name of ethyl 3-(2-amino-5-benzylsulfanyl-4-fluorophenyl)prop-2-enoate (CID 123589747) is ethyl 3-(2-amino-5-benzylsulfanyl-4-fluorophenyl)prop-2-enoate.
What is the SMILES notation for ethyl 3-(2-amino-5-benzylsulfanyl-4-fluorophenyl)prop-2-enoate?
The canonical SMILES for ethyl 3-(2-amino-5-benzylsulfanyl-4-fluorophenyl)prop-2-enoate is CCOC(=O)C=Cc1cc(SCc2ccccc2)c(F)cc1N.
What is the InChIKey of ethyl 3-(2-amino-5-benzylsulfanyl-4-fluorophenyl)prop-2-enoate?
The InChIKey is XIPCCILOWOXMCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNO2S/c1-2-22-18(21)9-8-14-10-17(15(19)11-16(14)20)23-12-13-6-4-3-5-7-13/h3-11H,2,12,20H2,1H3.
What are the key properties of ethyl 3-(2-amino-5-benzylsulfanyl-4-fluorophenyl)prop-2-enoate?
ethyl 3-(2-amino-5-benzylsulfanyl-4-fluorophenyl)prop-2-enoate has a molecular weight of 331.41 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-amino-5-benzylsulfanyl-4-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 123589747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).