(E)-3-[4-[[2-[4-fluoro-2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[6-hydroxy-2-(2-methyl-3-pyridinyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[6-hydroxy-2-(3-propan-2-ylphenyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid

C77H61FN2O13S3 — CID 158335455

IUPAC(E)-3-[4-[[2-[4-fluoro-2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[6-hydroxy-2-(2-methyl-3-pyridinyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[6-hydroxy-2-(3-propan-2-ylphenyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
SMILESCC(C)c1cccc(-c2sc3cc(O)ccc3c2Oc2ccc(/C=C/C(=O)O)cc2)c1.Cc1ncccc1-c1sc2cc(O)ccc2c1Oc1ccc(/C=C/C(=O)O)cc1.O=C(O)/C=C/c1ccc(Oc2c(-c3ccc(F)cc3CN3CCCC3=O)sc3cc(O)ccc23)cc1
InChIInChI=1S/C28H22FNO5S.C26H22O4S.C23H17NO4S/c29-19-6-10-22(18(14-19)16-30-13-1-2-25(30)32)28-27(23-11-7-20(31)15-24(23)36-28)35-21-8-3-17(4-9-21)5-12-26(33)34;1-16(2)18-4-3-5-19(14-18)26-25(22-12-9-20(27)15-23(22)31-26)30-21-10-6-17(7-11-21)8-13-24(28)29;1-14-18(3-2-12-24-14)23-22(19-10-7-16(25)13-20(19)29-23)28-17-8-4-15(5-9-17)6-11-21(26)27/h3-12,14-15,31H,1-2,13,16H2,(H,33,34);3-16,27H,1-2H3,(H,28,29);2-13,25H,1H3,(H,26,27)/b12-5+;13-8+;11-6+
InChIKeyGQNGHTQIEHJLRT-OSDMGXITSA-N
MW1337.53 g/mol
LogP19.58
Rot. Bonds18

About (E)-3-[4-[[2-[4-fluoro-2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[6-hydroxy-2-(2-methyl-3-pyridinyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[6-hydroxy-2-(3-propan-2-ylphenyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid

(E)-3-[4-[[2-[4-fluoro-2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[6-hydroxy-2-(2-methyl-3-pyridinyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[6-hydroxy-2-(3-propan-2-ylphenyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid (PubChem CID 158335455) has the molecular formula C77H61FN2O13S3 and a molecular weight of 1337.53 g/mol. Its IUPAC name is (E)-3-[4-[[2-[4-fluoro-2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[6-hydroxy-2-(2-methyl-3-pyridinyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[6-hydroxy-2-(3-propan-2-ylphenyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[[2-[4-fluoro-2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[6-hydroxy-2-(2-methyl-3-pyridinyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[6-hydroxy-2-(3-propan-2-ylphenyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
PubChem CID158335455
Molecular FormulaC77H61FN2O13S3
Molecular Weight1337.53 g/mol
Exact Mass1336.33
IUPAC Name(E)-3-[4-[[2-[4-fluoro-2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[6-hydroxy-2-(2-methyl-3-pyridinyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[6-hydroxy-2-(3-propan-2-ylphenyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
SMILESCC(C)c1cccc(-c2sc3cc(O)ccc3c2Oc2ccc(/C=C/C(=O)O)cc2)c1.Cc1ncccc1-c1sc2cc(O)ccc2c1Oc1ccc(/C=C/C(=O)O)cc1.O=C(O)/C=C/c1ccc(Oc2c(-c3ccc(F)cc3CN3CCCC3=O)sc3cc(O)ccc23)cc1
InChIInChI=1S/C28H22FNO5S.C26H22O4S.C23H17NO4S/c29-19-6-10-22(18(14-19)16-30-13-1-2-25(30)32)28-27(23-11-7-20(31)15-24(23)36-28)35-21-8-3-17(4-9-21)5-12-26(33)34;1-16(2)18-4-3-5-19(14-18)26-25(22-12-9-20(27)15-23(22)31-26)30-21-10-6-17(7-11-21)8-13-24(28)29;1-14-18(3-2-12-24-14)23-22(19-10-7-16(25)13-20(19)29-23)28-17-8-4-15(5-9-17)6-11-21(26)27/h3-12,14-15,31H,1-2,13,16H2,(H,33,34);3-16,27H,1-2H3,(H,28,29);2-13,25H,1H3,(H,26,27)/b12-5+;13-8+;11-6+
InChIKeyGQNGHTQIEHJLRT-OSDMGXITSA-N
XLogP19.58
TPSA233.48 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms96
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001337.53
LogP ≤ 519.58
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (E)-3-[4-[[2-[4-fluoro-2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[6-hydroxy-2-(2-methyl-3-pyridinyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[6-hydroxy-2-(3-propan-2-ylphenyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[2-[4-fluoro-2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[6-hydroxy-2-(2-methyl-3-pyridinyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[6-hydroxy-2-(3-propan-2-ylphenyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[[2-[4-fluoro-2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[6-hydroxy-2-(2-methyl-3-pyridinyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[6-hydroxy-2-(3-propan-2-ylphenyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid (CID 158335455) is (E)-3-[4-[[2-[4-fluoro-2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[6-hydroxy-2-(2-methyl-3-pyridinyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[6-hydroxy-2-(3-propan-2-ylphenyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[[2-[4-fluoro-2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[6-hydroxy-2-(2-methyl-3-pyridinyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[6-hydroxy-2-(3-propan-2-ylphenyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[[2-[4-fluoro-2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[6-hydroxy-2-(2-methyl-3-pyridinyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[6-hydroxy-2-(3-propan-2-ylphenyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid is CC(C)c1cccc(-c2sc3cc(O)ccc3c2Oc2ccc(/C=C/C(=O)O)cc2)c1.Cc1ncccc1-c1sc2cc(O)ccc2c1Oc1ccc(/C=C/C(=O)O)cc1.O=C(O)/C=C/c1ccc(Oc2c(-c3ccc(F)cc3CN3CCCC3=O)sc3cc(O)ccc23)cc1.
What is the InChIKey of (E)-3-[4-[[2-[4-fluoro-2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[6-hydroxy-2-(2-methyl-3-pyridinyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[6-hydroxy-2-(3-propan-2-ylphenyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid?
The InChIKey is GQNGHTQIEHJLRT-OSDMGXITSA-N. The full InChI is InChI=1S/C28H22FNO5S.C26H22O4S.C23H17NO4S/c29-19-6-10-22(18(14-19)16-30-13-1-2-25(30)32)28-27(23-11-7-20(31)15-24(23)36-28)35-21-8-3-17(4-9-21)5-12-26(33)34;1-16(2)18-4-3-5-19(14-18)26-25(22-12-9-20(27)15-23(22)31-26)30-21-10-6-17(7-11-21)8-13-24(28)29;1-14-18(3-2-12-24-14)23-22(19-10-7-16(25)13-20(19)29-23)28-17-8-4-15(5-9-17)6-11-21(26)27/h3-12,14-15,31H,1-2,13,16H2,(H,33,34);3-16,27H,1-2H3,(H,28,29);2-13,25H,1H3,(H,26,27)/b12-5+;13-8+;11-6+.
What are the key properties of (E)-3-[4-[[2-[4-fluoro-2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[6-hydroxy-2-(2-methyl-3-pyridinyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[6-hydroxy-2-(3-propan-2-ylphenyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid?
(E)-3-[4-[[2-[4-fluoro-2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[6-hydroxy-2-(2-methyl-3-pyridinyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[6-hydroxy-2-(3-propan-2-ylphenyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid has a molecular weight of 1337.53 g/mol, XLogP of 19.58, 18 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[2-[4-fluoro-2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[6-hydroxy-2-(2-methyl-3-pyridinyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[6-hydroxy-2-(3-propan-2-ylphenyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 158335455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).