2-[4-[(Z)-but-2-en-2-yl]-3-ethenyl-5-oxo-2H-pyrrol-1-yl]-2-(5-fluoro-2-phenylmethoxyphenyl)ethanethioic S-acid;ethenamine

C27H29FN2O3S — CID 142390132

IUPAC2-[4-[(Z)-but-2-en-2-yl]-3-ethenyl-5-oxo-2H-pyrrol-1-yl]-2-(5-fluoro-2-phenylmethoxyphenyl)ethanethioic S-acid;ethenamine
SMILESC=CC1=C(/C(C)=C\C)C(=O)N(C(C(=O)S)c2cc(F)ccc2OCc2ccccc2)C1.C=CN
InChIInChI=1S/C25H24FNO3S.C2H5N/c1-4-16(3)22-18(5-2)14-27(24(22)28)23(25(29)31)20-13-19(26)11-12-21(20)30-15-17-9-7-6-8-10-17;1-2-3/h4-13,23H,2,14-15H2,1,3H3,(H,29,31);2H,1,3H2/b16-4-;
InChIKeyRFUIKMSXJFQMDH-DQEXCLQCSA-N
MW480.61 g/mol
LogP5.28
Rot. Bonds8

About 2-[4-[(Z)-but-2-en-2-yl]-3-ethenyl-5-oxo-2H-pyrrol-1-yl]-2-(5-fluoro-2-phenylmethoxyphenyl)ethanethioic S-acid;ethenamine

2-[4-[(Z)-but-2-en-2-yl]-3-ethenyl-5-oxo-2H-pyrrol-1-yl]-2-(5-fluoro-2-phenylmethoxyphenyl)ethanethioic S-acid;ethenamine (PubChem CID 142390132) has the molecular formula C27H29FN2O3S and a molecular weight of 480.61 g/mol. Its IUPAC name is 2-[4-[(Z)-but-2-en-2-yl]-3-ethenyl-5-oxo-2H-pyrrol-1-yl]-2-(5-fluoro-2-phenylmethoxyphenyl)ethanethioic S-acid;ethenamine.

Molecular Properties

Compound Name2-[4-[(Z)-but-2-en-2-yl]-3-ethenyl-5-oxo-2H-pyrrol-1-yl]-2-(5-fluoro-2-phenylmethoxyphenyl)ethanethioic S-acid;ethenamine
PubChem CID142390132
Molecular FormulaC27H29FN2O3S
Molecular Weight480.61 g/mol
Exact Mass480.19
IUPAC Name2-[4-[(Z)-but-2-en-2-yl]-3-ethenyl-5-oxo-2H-pyrrol-1-yl]-2-(5-fluoro-2-phenylmethoxyphenyl)ethanethioic S-acid;ethenamine
SMILESC=CC1=C(/C(C)=C\C)C(=O)N(C(C(=O)S)c2cc(F)ccc2OCc2ccccc2)C1.C=CN
InChIInChI=1S/C25H24FNO3S.C2H5N/c1-4-16(3)22-18(5-2)14-27(24(22)28)23(25(29)31)20-13-19(26)11-12-21(20)30-15-17-9-7-6-8-10-17;1-2-3/h4-13,23H,2,14-15H2,1,3H3,(H,29,31);2H,1,3H2/b16-4-;
InChIKeyRFUIKMSXJFQMDH-DQEXCLQCSA-N
XLogP5.28
TPSA72.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.61
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-(5-fluoro-2-phenylmethoxyphenyl)pentane-1,3-diol
CID 118142400
[(2R)-2-(5-fluoro-2-phenylmethoxyphenyl)-2-(2-methoxyethoxy)ethyl] butanoate
CID 129101483
2-(5-fluoro-2-phenylmethoxyphenyl)-2-(2-methoxyethoxy)ethanol
CID 129101482
6-bromo-2-[1-(2-ethoxy-5-fluorophenyl)-2-oxopropyl]-3H-isoindol-1-one
CID 167693040
2-(2-bromo-4-oxo-6H-thieno[2,3-c]pyrrol-5-yl)-2-[5-fluoro-2-(methoxymethoxy)phenyl]acetic acid
CID 166885530
1-[4-fluoro-2-(2-phenylmethoxyphenyl)phenyl]ethanone
CID 172649387
(1S)-1-[5-fluoro-2-(phenylmethoxymethoxy)phenyl]ethanol
CID 102939866
4,8-bis(phenylmethoxy)quinoline-2-carboxamide
CID 71567698
1-[2-[(4-ethylphenyl)methoxy]-5-fluorophenyl]ethanone
CID 78992368
1-[5-fluoro-2-[(3-fluorophenyl)methoxy]phenyl]ethanone
CID 78906404
3-(2-ethoxy-5-fluorophenyl)-2,3-dihydroxypropanamide
CID 171868483
acetic acid;5-fluoro-2-[(1S)-1-hydroxyheptyl]phenol;(1S)-1-(4-fluoro-2-phenylmethoxyphenyl)heptan-1-ol
CID 160809883

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(Z)-but-2-en-2-yl]-3-ethenyl-5-oxo-2H-pyrrol-1-yl]-2-(5-fluoro-2-phenylmethoxyphenyl)ethanethioic S-acid;ethenamine?
The IUPAC name of 2-[4-[(Z)-but-2-en-2-yl]-3-ethenyl-5-oxo-2H-pyrrol-1-yl]-2-(5-fluoro-2-phenylmethoxyphenyl)ethanethioic S-acid;ethenamine (CID 142390132) is 2-[4-[(Z)-but-2-en-2-yl]-3-ethenyl-5-oxo-2H-pyrrol-1-yl]-2-(5-fluoro-2-phenylmethoxyphenyl)ethanethioic S-acid;ethenamine.
What is the SMILES notation for 2-[4-[(Z)-but-2-en-2-yl]-3-ethenyl-5-oxo-2H-pyrrol-1-yl]-2-(5-fluoro-2-phenylmethoxyphenyl)ethanethioic S-acid;ethenamine?
The canonical SMILES for 2-[4-[(Z)-but-2-en-2-yl]-3-ethenyl-5-oxo-2H-pyrrol-1-yl]-2-(5-fluoro-2-phenylmethoxyphenyl)ethanethioic S-acid;ethenamine is C=CC1=C(/C(C)=C\C)C(=O)N(C(C(=O)S)c2cc(F)ccc2OCc2ccccc2)C1.C=CN.
What is the InChIKey of 2-[4-[(Z)-but-2-en-2-yl]-3-ethenyl-5-oxo-2H-pyrrol-1-yl]-2-(5-fluoro-2-phenylmethoxyphenyl)ethanethioic S-acid;ethenamine?
The InChIKey is RFUIKMSXJFQMDH-DQEXCLQCSA-N. The full InChI is InChI=1S/C25H24FNO3S.C2H5N/c1-4-16(3)22-18(5-2)14-27(24(22)28)23(25(29)31)20-13-19(26)11-12-21(20)30-15-17-9-7-6-8-10-17;1-2-3/h4-13,23H,2,14-15H2,1,3H3,(H,29,31);2H,1,3H2/b16-4-;.
What are the key properties of 2-[4-[(Z)-but-2-en-2-yl]-3-ethenyl-5-oxo-2H-pyrrol-1-yl]-2-(5-fluoro-2-phenylmethoxyphenyl)ethanethioic S-acid;ethenamine?
2-[4-[(Z)-but-2-en-2-yl]-3-ethenyl-5-oxo-2H-pyrrol-1-yl]-2-(5-fluoro-2-phenylmethoxyphenyl)ethanethioic S-acid;ethenamine has a molecular weight of 480.61 g/mol, XLogP of 5.28, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(Z)-but-2-en-2-yl]-3-ethenyl-5-oxo-2H-pyrrol-1-yl]-2-(5-fluoro-2-phenylmethoxyphenyl)ethanethioic S-acid;ethenamine is sourced from PubChem (CID 142390132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).