ethyl (E)-3-[3-amino-2-hydroxy-5-(4-pentylphenyl)sulfanylphenyl]-2-methylprop-2-enoate

C23H29NO3S — CID 70539898

IUPACethyl (E)-3-[3-amino-2-hydroxy-5-(4-pentylphenyl)sulfanylphenyl]-2-methylprop-2-enoate
SMILESCCCCCc1ccc(Sc2cc(N)c(O)c(/C=C(\C)C(=O)OCC)c2)cc1
InChIInChI=1S/C23H29NO3S/c1-4-6-7-8-17-9-11-19(12-10-17)28-20-14-18(22(25)21(24)15-20)13-16(3)23(26)27-5-2/h9-15,25H,4-8,24H2,1-3H3/b16-13+
InChIKeyMTHUARXGZOAGPX-DTQAZKPQSA-N
MW399.56 g/mol
LogP5.82
Rot. Bonds9

About ethyl (E)-3-[3-amino-2-hydroxy-5-(4-pentylphenyl)sulfanylphenyl]-2-methylprop-2-enoate

ethyl (E)-3-[3-amino-2-hydroxy-5-(4-pentylphenyl)sulfanylphenyl]-2-methylprop-2-enoate (PubChem CID 70539898) has the molecular formula C23H29NO3S and a molecular weight of 399.56 g/mol. Its IUPAC name is ethyl (E)-3-[3-amino-2-hydroxy-5-(4-pentylphenyl)sulfanylphenyl]-2-methylprop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[3-amino-2-hydroxy-5-(4-pentylphenyl)sulfanylphenyl]-2-methylprop-2-enoate
PubChem CID70539898
Molecular FormulaC23H29NO3S
Molecular Weight399.56 g/mol
Exact Mass399.19
IUPAC Nameethyl (E)-3-[3-amino-2-hydroxy-5-(4-pentylphenyl)sulfanylphenyl]-2-methylprop-2-enoate
SMILESCCCCCc1ccc(Sc2cc(N)c(O)c(/C=C(\C)C(=O)OCC)c2)cc1
InChIInChI=1S/C23H29NO3S/c1-4-6-7-8-17-9-11-19(12-10-17)28-20-14-18(22(25)21(24)15-20)13-16(3)23(26)27-5-2/h9-15,25H,4-8,24H2,1-3H3/b16-13+
InChIKeyMTHUARXGZOAGPX-DTQAZKPQSA-N
XLogP5.82
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.56
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-4-(4-butylphenyl)sulfanylphenol
CID 70535162
1-hexyl-4-(4-methylphenyl)sulfanylbenzene
CID 143882001
ethyl 2-(4-dodecylphenyl)-2-oxoacetate
CID 141306424
ethyl 3-[3-(3,4-dihydroxyphenyl)propylsulfanyl]-2-methylprop-2-enoate
CID 175435371
1-pentyl-4-[2-[4-[4-[2-(4-pentylphenyl)ethenyl]phenyl]sulfanylphenyl]ethenyl]benzene
CID 72543307
ethyl 2-amino-3-(4-pentylphenyl)propanoate
CID 170884689
3-(4-dodecylphenyl)sulfanylphenol
CID 19594225
ethyl (E)-3-(4-ethylphenyl)-2-methylprop-2-enoate
CID 104503609
ethyl 4-octylbenzoate
CID 19591720
2-amino-4-(4-dodecylphenyl)sulfanyl-5-nitrophenol
CID 14242021
propyl (E)-2-methyl-3-(4-nonylphenoxy)prop-2-enoate
CID 140589726
diethyl 2-(4-hexylphenyl)propanedioate
CID 12924928

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[3-amino-2-hydroxy-5-(4-pentylphenyl)sulfanylphenyl]-2-methylprop-2-enoate?
The IUPAC name of ethyl (E)-3-[3-amino-2-hydroxy-5-(4-pentylphenyl)sulfanylphenyl]-2-methylprop-2-enoate (CID 70539898) is ethyl (E)-3-[3-amino-2-hydroxy-5-(4-pentylphenyl)sulfanylphenyl]-2-methylprop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[3-amino-2-hydroxy-5-(4-pentylphenyl)sulfanylphenyl]-2-methylprop-2-enoate?
The canonical SMILES for ethyl (E)-3-[3-amino-2-hydroxy-5-(4-pentylphenyl)sulfanylphenyl]-2-methylprop-2-enoate is CCCCCc1ccc(Sc2cc(N)c(O)c(/C=C(\C)C(=O)OCC)c2)cc1.
What is the InChIKey of ethyl (E)-3-[3-amino-2-hydroxy-5-(4-pentylphenyl)sulfanylphenyl]-2-methylprop-2-enoate?
The InChIKey is MTHUARXGZOAGPX-DTQAZKPQSA-N. The full InChI is InChI=1S/C23H29NO3S/c1-4-6-7-8-17-9-11-19(12-10-17)28-20-14-18(22(25)21(24)15-20)13-16(3)23(26)27-5-2/h9-15,25H,4-8,24H2,1-3H3/b16-13+.
What are the key properties of ethyl (E)-3-[3-amino-2-hydroxy-5-(4-pentylphenyl)sulfanylphenyl]-2-methylprop-2-enoate?
ethyl (E)-3-[3-amino-2-hydroxy-5-(4-pentylphenyl)sulfanylphenyl]-2-methylprop-2-enoate has a molecular weight of 399.56 g/mol, XLogP of 5.82, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[3-amino-2-hydroxy-5-(4-pentylphenyl)sulfanylphenyl]-2-methylprop-2-enoate is sourced from PubChem (CID 70539898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).