ethane;(E)-3-[4-[[2-(furan-3-carbonyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[6-hydroxy-2-(1H-pyrazole-5-carbonyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[6-hydroxy-2-(1,3-thiazole-2-carbonyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[6-hydroxy-2-(1,3-thiazole-5-carbonyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid

C93H78N4O21S6 — CID 161244154

IUPACethane;(E)-3-[4-[[2-(furan-3-carbonyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[6-hydroxy-2-(1H-pyrazole-5-carbonyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[6-hydroxy-2-(1,3-thiazole-2-carbonyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[6-hydroxy-2-(1,3-thiazole-5-carbonyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
SMILESCC.CC.CC.CC.O=C(O)/C=C/c1ccc(Oc2c(C(=O)c3ccn[nH]3)sc3cc(O)ccc23)cc1.O=C(O)/C=C/c1ccc(Oc2c(C(=O)c3ccoc3)sc3cc(O)ccc23)cc1.O=C(O)/C=C/c1ccc(Oc2c(C(=O)c3cncs3)sc3cc(O)ccc23)cc1.O=C(O)/C=C/c1ccc(Oc2c(C(=O)c3nccs3)sc3cc(O)ccc23)cc1
InChIInChI=1S/C22H14O6S.C21H14N2O5S.2C21H13NO5S2.4C2H6/c23-15-4-7-17-18(11-15)29-22(20(26)14-9-10-27-12-14)21(17)28-16-5-1-13(2-6-16)3-8-19(24)25;24-13-4-7-15-17(11-13)29-21(19(27)16-9-10-22-23-16)20(15)28-14-5-1-12(2-6-14)3-8-18(25)26;23-13-4-7-15-16(9-13)29-21(19(26)17-10-22-11-28-17)20(15)27-14-5-1-12(2-6-14)3-8-18(24)25;23-13-4-7-15-16(11-13)29-20(18(26)21-22-9-10-28-21)19(15)27-14-5-1-12(2-6-14)3-8-17(24)25;4*1-2/h1-12,23H,(H,24,25);1-11,24H,(H,22,23)(H,25,26);2*1-11,23H,(H,24,25);4*1-2H3/b4*8-3+;;;;
InChIKeyVAKCKHGEZZPFMN-LQVFFXGTSA-N
MW1780.06 g/mol
LogP24.25
Rot. Bonds24

About ethane;(E)-3-[4-[[2-(furan-3-carbonyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[6-hydroxy-2-(1H-pyrazole-5-carbonyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[6-hydroxy-2-(1,3-thiazole-2-carbonyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[6-hydroxy-2-(1,3-thiazole-5-carbonyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid

ethane;(E)-3-[4-[[2-(furan-3-carbonyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[6-hydroxy-2-(1H-pyrazole-5-carbonyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[6-hydroxy-2-(1,3-thiazole-2-carbonyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[6-hydroxy-2-(1,3-thiazole-5-carbonyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid (PubChem CID 161244154) has the molecular formula C93H78N4O21S6 and a molecular weight of 1780.06 g/mol. Its IUPAC name is ethane;(E)-3-[4-[[2-(furan-3-carbonyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[6-hydroxy-2-(1H-pyrazole-5-carbonyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[6-hydroxy-2-(1,3-thiazole-2-carbonyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[6-hydroxy-2-(1,3-thiazole-5-carbonyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Nameethane;(E)-3-[4-[[2-(furan-3-carbonyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[6-hydroxy-2-(1H-pyrazole-5-carbonyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[6-hydroxy-2-(1,3-thiazole-2-carbonyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[6-hydroxy-2-(1,3-thiazole-5-carbonyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
PubChem CID161244154
Molecular FormulaC93H78N4O21S6
Molecular Weight1780.06 g/mol
Exact Mass1778.35
IUPAC Nameethane;(E)-3-[4-[[2-(furan-3-carbonyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[6-hydroxy-2-(1H-pyrazole-5-carbonyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[6-hydroxy-2-(1,3-thiazole-2-carbonyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[6-hydroxy-2-(1,3-thiazole-5-carbonyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
SMILESCC.CC.CC.CC.O=C(O)/C=C/c1ccc(Oc2c(C(=O)c3ccn[nH]3)sc3cc(O)ccc23)cc1.O=C(O)/C=C/c1ccc(Oc2c(C(=O)c3ccoc3)sc3cc(O)ccc23)cc1.O=C(O)/C=C/c1ccc(Oc2c(C(=O)c3cncs3)sc3cc(O)ccc23)cc1.O=C(O)/C=C/c1ccc(Oc2c(C(=O)c3nccs3)sc3cc(O)ccc23)cc1
InChIInChI=1S/C22H14O6S.C21H14N2O5S.2C21H13NO5S2.4C2H6/c23-15-4-7-17-18(11-15)29-22(20(26)14-9-10-27-12-14)21(17)28-16-5-1-13(2-6-16)3-8-19(24)25;24-13-4-7-15-17(11-13)29-21(19(27)16-9-10-22-23-16)20(15)28-14-5-1-12(2-6-14)3-8-18(25)26;23-13-4-7-15-16(9-13)29-21(19(26)17-10-22-11-28-17)20(15)27-14-5-1-12(2-6-14)3-8-18(24)25;23-13-4-7-15-16(11-13)29-20(18(26)21-22-9-10-28-21)19(15)27-14-5-1-12(2-6-14)3-8-17(24)25;4*1-2/h1-12,23H,(H,24,25);1-11,24H,(H,22,23)(H,25,26);2*1-11,23H,(H,24,25);4*1-2H3/b4*8-3+;;;;
InChIKeyVAKCKHGEZZPFMN-LQVFFXGTSA-N
XLogP24.25
TPSA402.92 Ų
H-Bond Donors9
H-Bond Acceptors26
Rotatable Bonds24
Heavy Atoms124
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001780.06
LogP ≤ 524.25
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

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

Analyze ethane;(E)-3-[4-[[2-(furan-3-carbonyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[6-hydroxy-2-(1H-pyrazole-5-carbonyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[6-hydroxy-2-(1,3-thiazole-2-carbonyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[6-hydroxy-2-(1,3-thiazole-5-carbonyl)-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 ethane;(E)-3-[4-[[2-(furan-3-carbonyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[6-hydroxy-2-(1H-pyrazole-5-carbonyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[6-hydroxy-2-(1,3-thiazole-2-carbonyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[6-hydroxy-2-(1,3-thiazole-5-carbonyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid?
The IUPAC name of ethane;(E)-3-[4-[[2-(furan-3-carbonyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[6-hydroxy-2-(1H-pyrazole-5-carbonyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[6-hydroxy-2-(1,3-thiazole-2-carbonyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[6-hydroxy-2-(1,3-thiazole-5-carbonyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid (CID 161244154) is ethane;(E)-3-[4-[[2-(furan-3-carbonyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[6-hydroxy-2-(1H-pyrazole-5-carbonyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[6-hydroxy-2-(1,3-thiazole-2-carbonyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[6-hydroxy-2-(1,3-thiazole-5-carbonyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for ethane;(E)-3-[4-[[2-(furan-3-carbonyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[6-hydroxy-2-(1H-pyrazole-5-carbonyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[6-hydroxy-2-(1,3-thiazole-2-carbonyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[6-hydroxy-2-(1,3-thiazole-5-carbonyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid?
The canonical SMILES for ethane;(E)-3-[4-[[2-(furan-3-carbonyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[6-hydroxy-2-(1H-pyrazole-5-carbonyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[6-hydroxy-2-(1,3-thiazole-2-carbonyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[6-hydroxy-2-(1,3-thiazole-5-carbonyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid is CC.CC.CC.CC.O=C(O)/C=C/c1ccc(Oc2c(C(=O)c3ccn[nH]3)sc3cc(O)ccc23)cc1.O=C(O)/C=C/c1ccc(Oc2c(C(=O)c3ccoc3)sc3cc(O)ccc23)cc1.O=C(O)/C=C/c1ccc(Oc2c(C(=O)c3cncs3)sc3cc(O)ccc23)cc1.O=C(O)/C=C/c1ccc(Oc2c(C(=O)c3nccs3)sc3cc(O)ccc23)cc1.
What is the InChIKey of ethane;(E)-3-[4-[[2-(furan-3-carbonyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[6-hydroxy-2-(1H-pyrazole-5-carbonyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[6-hydroxy-2-(1,3-thiazole-2-carbonyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[6-hydroxy-2-(1,3-thiazole-5-carbonyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid?
The InChIKey is VAKCKHGEZZPFMN-LQVFFXGTSA-N. The full InChI is InChI=1S/C22H14O6S.C21H14N2O5S.2C21H13NO5S2.4C2H6/c23-15-4-7-17-18(11-15)29-22(20(26)14-9-10-27-12-14)21(17)28-16-5-1-13(2-6-16)3-8-19(24)25;24-13-4-7-15-17(11-13)29-21(19(27)16-9-10-22-23-16)20(15)28-14-5-1-12(2-6-14)3-8-18(25)26;23-13-4-7-15-16(9-13)29-21(19(26)17-10-22-11-28-17)20(15)27-14-5-1-12(2-6-14)3-8-18(24)25;23-13-4-7-15-16(11-13)29-20(18(26)21-22-9-10-28-21)19(15)27-14-5-1-12(2-6-14)3-8-17(24)25;4*1-2/h1-12,23H,(H,24,25);1-11,24H,(H,22,23)(H,25,26);2*1-11,23H,(H,24,25);4*1-2H3/b4*8-3+;;;;.
What are the key properties of ethane;(E)-3-[4-[[2-(furan-3-carbonyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[6-hydroxy-2-(1H-pyrazole-5-carbonyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[6-hydroxy-2-(1,3-thiazole-2-carbonyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[6-hydroxy-2-(1,3-thiazole-5-carbonyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid?
ethane;(E)-3-[4-[[2-(furan-3-carbonyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[6-hydroxy-2-(1H-pyrazole-5-carbonyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[6-hydroxy-2-(1,3-thiazole-2-carbonyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[6-hydroxy-2-(1,3-thiazole-5-carbonyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid has a molecular weight of 1780.06 g/mol, XLogP of 24.25, 24 rotatable bonds, 9 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(E)-3-[4-[[2-(furan-3-carbonyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[6-hydroxy-2-(1H-pyrazole-5-carbonyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[6-hydroxy-2-(1,3-thiazole-2-carbonyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-3-[4-[[6-hydroxy-2-(1,3-thiazole-5-carbonyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 161244154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).