(E)-3-(3-fluoro-4-methoxyphenyl)-1-[6-(2-morpholin-4-ylethoxy)-3,3-dioxo-1,3λ6-benzoxathiol-5-yl]prop-2-en-1-one;methanesulfonic acid

C24H28FNO10S2 — CID 87185787

IUPAC(E)-3-(3-fluoro-4-methoxyphenyl)-1-[6-(2-morpholin-4-ylethoxy)-3,3-dioxo-1,3λ6-benzoxathiol-5-yl]prop-2-en-1-one;methanesulfonic acid
SMILESCOc1ccc(/C=C/C(=O)c2cc3c(cc2OCCN2CCOCC2)OCS3(=O)=O)cc1F.CS(=O)(=O)O
InChIInChI=1S/C23H24FNO7S.CH4O3S/c1-29-20-5-3-16(12-18(20)24)2-4-19(26)17-13-23-22(32-15-33(23,27)28)14-21(17)31-11-8-25-6-9-30-10-7-25;1-5(2,3)4/h2-5,12-14H,6-11,15H2,1H3;1H3,(H,2,3,4)/b4-2+;
InChIKeyYKPDZGSMKDUCSZ-VEELZWTKSA-N
MW573.62 g/mol
LogP2.07
Rot. Bonds8

About (E)-3-(3-fluoro-4-methoxyphenyl)-1-[6-(2-morpholin-4-ylethoxy)-3,3-dioxo-1,3λ6-benzoxathiol-5-yl]prop-2-en-1-one;methanesulfonic acid

(E)-3-(3-fluoro-4-methoxyphenyl)-1-[6-(2-morpholin-4-ylethoxy)-3,3-dioxo-1,3λ6-benzoxathiol-5-yl]prop-2-en-1-one;methanesulfonic acid (PubChem CID 87185787) has the molecular formula C24H28FNO10S2 and a molecular weight of 573.62 g/mol. Its IUPAC name is (E)-3-(3-fluoro-4-methoxyphenyl)-1-[6-(2-morpholin-4-ylethoxy)-3,3-dioxo-1,3λ6-benzoxathiol-5-yl]prop-2-en-1-one;methanesulfonic acid.

Molecular Properties

Compound Name(E)-3-(3-fluoro-4-methoxyphenyl)-1-[6-(2-morpholin-4-ylethoxy)-3,3-dioxo-1,3λ6-benzoxathiol-5-yl]prop-2-en-1-one;methanesulfonic acid
PubChem CID87185787
Molecular FormulaC24H28FNO10S2
Molecular Weight573.62 g/mol
Exact Mass573.11
IUPAC Name(E)-3-(3-fluoro-4-methoxyphenyl)-1-[6-(2-morpholin-4-ylethoxy)-3,3-dioxo-1,3λ6-benzoxathiol-5-yl]prop-2-en-1-one;methanesulfonic acid
SMILESCOc1ccc(/C=C/C(=O)c2cc3c(cc2OCCN2CCOCC2)OCS3(=O)=O)cc1F.CS(=O)(=O)O
InChIInChI=1S/C23H24FNO7S.CH4O3S/c1-29-20-5-3-16(12-18(20)24)2-4-19(26)17-13-23-22(32-15-33(23,27)28)14-21(17)31-11-8-25-6-9-30-10-7-25;1-5(2,3)4/h2-5,12-14H,6-11,15H2,1H3;1H3,(H,2,3,4)/b4-2+;
InChIKeyYKPDZGSMKDUCSZ-VEELZWTKSA-N
XLogP2.07
TPSA145.74 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.62
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze (E)-3-(3-fluoro-4-methoxyphenyl)-1-[6-(2-morpholin-4-ylethoxy)-3,3-dioxo-1,3λ6-benzoxathiol-5-yl]prop-2-en-1-one;methanesulfonic acid with MolForge

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Related Compounds

(E)-1-(2-methoxyphenyl)-3-[4-(2-morpholin-4-ylethoxy)phenyl]prop-2-en-1-one
CID 19567083
(E)-3-(2,5-dimethoxyphenyl)-1-[6-(2-morpholin-4-ylethoxy)-1,3-benzoxathiol-5-yl]prop-2-en-1-one
CID 50903026
methyl (E)-3-[4-(2-morpholin-4-ylethoxy)phenyl]prop-2-enoate
CID 89092566
(E)-1-(4-hydroxy-3-methoxyphenyl)-3-[4-(2-morpholin-4-ylethoxy)phenyl]prop-2-en-1-one
CID 19566862
ethyl 3-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]prop-2-enoate
CID 69299982
(1E,6E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-[2-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]hepta-1,6-diene-3,5-dione
CID 118305337
(1E,4E)-1,5-bis[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]penta-1,4-dien-3-one
CID 127035896
(E)-3-(3-fluoro-4-methoxyphenyl)-N-[(1S)-2-morpholin-4-yl-1-phenylethyl]prop-2-enamide
CID 9150082
[[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]methylideneamino]urea
CID 168532539
4-[2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]ethyl]morpholine
CID 58923296
4-methoxy-3-(2-morpholin-4-ylethoxy)benzaldehyde
CID 3251033
1,7-bis[4-(2-morpholin-4-ylethoxy)phenyl]hepta-1,6-diene-3,5-dione
CID 123906714

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-fluoro-4-methoxyphenyl)-1-[6-(2-morpholin-4-ylethoxy)-3,3-dioxo-1,3λ6-benzoxathiol-5-yl]prop-2-en-1-one;methanesulfonic acid?
The IUPAC name of (E)-3-(3-fluoro-4-methoxyphenyl)-1-[6-(2-morpholin-4-ylethoxy)-3,3-dioxo-1,3λ6-benzoxathiol-5-yl]prop-2-en-1-one;methanesulfonic acid (CID 87185787) is (E)-3-(3-fluoro-4-methoxyphenyl)-1-[6-(2-morpholin-4-ylethoxy)-3,3-dioxo-1,3λ6-benzoxathiol-5-yl]prop-2-en-1-one;methanesulfonic acid.
What is the SMILES notation for (E)-3-(3-fluoro-4-methoxyphenyl)-1-[6-(2-morpholin-4-ylethoxy)-3,3-dioxo-1,3λ6-benzoxathiol-5-yl]prop-2-en-1-one;methanesulfonic acid?
The canonical SMILES for (E)-3-(3-fluoro-4-methoxyphenyl)-1-[6-(2-morpholin-4-ylethoxy)-3,3-dioxo-1,3λ6-benzoxathiol-5-yl]prop-2-en-1-one;methanesulfonic acid is COc1ccc(/C=C/C(=O)c2cc3c(cc2OCCN2CCOCC2)OCS3(=O)=O)cc1F.CS(=O)(=O)O.
What is the InChIKey of (E)-3-(3-fluoro-4-methoxyphenyl)-1-[6-(2-morpholin-4-ylethoxy)-3,3-dioxo-1,3λ6-benzoxathiol-5-yl]prop-2-en-1-one;methanesulfonic acid?
The InChIKey is YKPDZGSMKDUCSZ-VEELZWTKSA-N. The full InChI is InChI=1S/C23H24FNO7S.CH4O3S/c1-29-20-5-3-16(12-18(20)24)2-4-19(26)17-13-23-22(32-15-33(23,27)28)14-21(17)31-11-8-25-6-9-30-10-7-25;1-5(2,3)4/h2-5,12-14H,6-11,15H2,1H3;1H3,(H,2,3,4)/b4-2+;.
What are the key properties of (E)-3-(3-fluoro-4-methoxyphenyl)-1-[6-(2-morpholin-4-ylethoxy)-3,3-dioxo-1,3λ6-benzoxathiol-5-yl]prop-2-en-1-one;methanesulfonic acid?
(E)-3-(3-fluoro-4-methoxyphenyl)-1-[6-(2-morpholin-4-ylethoxy)-3,3-dioxo-1,3λ6-benzoxathiol-5-yl]prop-2-en-1-one;methanesulfonic acid has a molecular weight of 573.62 g/mol, XLogP of 2.07, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-fluoro-4-methoxyphenyl)-1-[6-(2-morpholin-4-ylethoxy)-3,3-dioxo-1,3λ6-benzoxathiol-5-yl]prop-2-en-1-one;methanesulfonic acid is sourced from PubChem (CID 87185787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).