2-[4-[2-(2,4-dihydroxy-6-methylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]phenyl]cyclopropane-1-carboxylic acid;bis(2-[4-[6-hydroxy-2-(2-hydroxy-4,6-dimethylbenzoyl)-1-benzothiophen-3-yl]phenyl]cyclopropane-1-carboxylic acid);2-[4-[6-hydroxy-2-(2-hydroxy-6-methylbenzoyl)-1-benzothiophen-3-yl]phenyl]cyclopropane-1-carboxylic acid

C106H84O21S4 — CID 159556067

IUPAC2-[4-[2-(2,4-dihydroxy-6-methylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]phenyl]cyclopropane-1-carboxylic acid;bis(2-[4-[6-hydroxy-2-(2-hydroxy-4,6-dimethylbenzoyl)-1-benzothiophen-3-yl]phenyl]cyclopropane-1-carboxylic acid);2-[4-[6-hydroxy-2-(2-hydroxy-6-methylbenzoyl)-1-benzothiophen-3-yl]phenyl]cyclopropane-1-carboxylic acid
SMILESCc1cc(C)c(C(=O)c2sc3cc(O)ccc3c2-c2ccc(C3CC3C(=O)O)cc2)c(O)c1.Cc1cc(C)c(C(=O)c2sc3cc(O)ccc3c2-c2ccc(C3CC3C(=O)O)cc2)c(O)c1.Cc1cc(O)cc(O)c1C(=O)c1sc2cc(O)ccc2c1-c1ccc(C2CC2C(=O)O)cc1.Cc1cccc(O)c1C(=O)c1sc2cc(O)ccc2c1-c1ccc(C2CC2C(=O)O)cc1
InChIInChI=1S/2C27H22O5S.C26H20O6S.C26H20O5S/c2*1-13-9-14(2)23(21(29)10-13)25(30)26-24(18-8-7-17(28)11-22(18)33-26)16-5-3-15(4-6-16)19-12-20(19)27(31)32;1-12-8-16(28)9-20(29)22(12)24(30)25-23(17-7-6-15(27)10-21(17)33-25)14-4-2-13(3-5-14)18-11-19(18)26(31)32;1-13-3-2-4-20(28)22(13)24(29)25-23(17-10-9-16(27)11-21(17)32-25)15-7-5-14(6-8-15)18-12-19(18)26(30)31/h2*3-11,19-20,28-29H,12H2,1-2H3,(H,31,32);2-10,18-19,27-29H,11H2,1H3,(H,31,32);2-11,18-19,27-28H,12H2,1H3,(H,30,31)
InChIKeyMFZVCUPCUKNSFJ-UHFFFAOYSA-N
MW1822.08 g/mol
LogP23.15
Rot. Bonds20

About 2-[4-[2-(2,4-dihydroxy-6-methylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]phenyl]cyclopropane-1-carboxylic acid;bis(2-[4-[6-hydroxy-2-(2-hydroxy-4,6-dimethylbenzoyl)-1-benzothiophen-3-yl]phenyl]cyclopropane-1-carboxylic acid);2-[4-[6-hydroxy-2-(2-hydroxy-6-methylbenzoyl)-1-benzothiophen-3-yl]phenyl]cyclopropane-1-carboxylic acid

2-[4-[2-(2,4-dihydroxy-6-methylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]phenyl]cyclopropane-1-carboxylic acid;bis(2-[4-[6-hydroxy-2-(2-hydroxy-4,6-dimethylbenzoyl)-1-benzothiophen-3-yl]phenyl]cyclopropane-1-carboxylic acid);2-[4-[6-hydroxy-2-(2-hydroxy-6-methylbenzoyl)-1-benzothiophen-3-yl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 159556067) has the molecular formula C106H84O21S4 and a molecular weight of 1822.08 g/mol. Its IUPAC name is 2-[4-[2-(2,4-dihydroxy-6-methylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]phenyl]cyclopropane-1-carboxylic acid;bis(2-[4-[6-hydroxy-2-(2-hydroxy-4,6-dimethylbenzoyl)-1-benzothiophen-3-yl]phenyl]cyclopropane-1-carboxylic acid);2-[4-[6-hydroxy-2-(2-hydroxy-6-methylbenzoyl)-1-benzothiophen-3-yl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-[4-[2-(2,4-dihydroxy-6-methylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]phenyl]cyclopropane-1-carboxylic acid;bis(2-[4-[6-hydroxy-2-(2-hydroxy-4,6-dimethylbenzoyl)-1-benzothiophen-3-yl]phenyl]cyclopropane-1-carboxylic acid);2-[4-[6-hydroxy-2-(2-hydroxy-6-methylbenzoyl)-1-benzothiophen-3-yl]phenyl]cyclopropane-1-carboxylic acid
PubChem CID159556067
Molecular FormulaC106H84O21S4
Molecular Weight1822.08 g/mol
Exact Mass1820.44
IUPAC Name2-[4-[2-(2,4-dihydroxy-6-methylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]phenyl]cyclopropane-1-carboxylic acid;bis(2-[4-[6-hydroxy-2-(2-hydroxy-4,6-dimethylbenzoyl)-1-benzothiophen-3-yl]phenyl]cyclopropane-1-carboxylic acid);2-[4-[6-hydroxy-2-(2-hydroxy-6-methylbenzoyl)-1-benzothiophen-3-yl]phenyl]cyclopropane-1-carboxylic acid
SMILESCc1cc(C)c(C(=O)c2sc3cc(O)ccc3c2-c2ccc(C3CC3C(=O)O)cc2)c(O)c1.Cc1cc(C)c(C(=O)c2sc3cc(O)ccc3c2-c2ccc(C3CC3C(=O)O)cc2)c(O)c1.Cc1cc(O)cc(O)c1C(=O)c1sc2cc(O)ccc2c1-c1ccc(C2CC2C(=O)O)cc1.Cc1cccc(O)c1C(=O)c1sc2cc(O)ccc2c1-c1ccc(C2CC2C(=O)O)cc1
InChIInChI=1S/2C27H22O5S.C26H20O6S.C26H20O5S/c2*1-13-9-14(2)23(21(29)10-13)25(30)26-24(18-8-7-17(28)11-22(18)33-26)16-5-3-15(4-6-16)19-12-20(19)27(31)32;1-12-8-16(28)9-20(29)22(12)24(30)25-23(17-7-6-15(27)10-21(17)33-25)14-4-2-13(3-5-14)18-11-19(18)26(31)32;1-13-3-2-4-20(28)22(13)24(29)25-23(17-10-9-16(27)11-21(17)32-25)15-7-5-14(6-8-15)18-12-19(18)26(30)31/h2*3-11,19-20,28-29H,12H2,1-2H3,(H,31,32);2-10,18-19,27-29H,11H2,1H3,(H,31,32);2-11,18-19,27-28H,12H2,1H3,(H,30,31)
InChIKeyMFZVCUPCUKNSFJ-UHFFFAOYSA-N
XLogP23.15
TPSA399.55 Ų
H-Bond Donors13
H-Bond Acceptors21
Rotatable Bonds20
Heavy Atoms131
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001822.08
LogP ≤ 523.15
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1021

Analyze 2-[4-[2-(2,4-dihydroxy-6-methylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]phenyl]cyclopropane-1-carboxylic acid;bis(2-[4-[6-hydroxy-2-(2-hydroxy-4,6-dimethylbenzoyl)-1-benzothiophen-3-yl]phenyl]cyclopropane-1-carboxylic acid);2-[4-[6-hydroxy-2-(2-hydroxy-6-methylbenzoyl)-1-benzothiophen-3-yl]phenyl]cyclopropane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(2,4-dihydroxy-6-methylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]phenyl]cyclopropane-1-carboxylic acid;bis(2-[4-[6-hydroxy-2-(2-hydroxy-4,6-dimethylbenzoyl)-1-benzothiophen-3-yl]phenyl]cyclopropane-1-carboxylic acid);2-[4-[6-hydroxy-2-(2-hydroxy-6-methylbenzoyl)-1-benzothiophen-3-yl]phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2-[4-[2-(2,4-dihydroxy-6-methylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]phenyl]cyclopropane-1-carboxylic acid;bis(2-[4-[6-hydroxy-2-(2-hydroxy-4,6-dimethylbenzoyl)-1-benzothiophen-3-yl]phenyl]cyclopropane-1-carboxylic acid);2-[4-[6-hydroxy-2-(2-hydroxy-6-methylbenzoyl)-1-benzothiophen-3-yl]phenyl]cyclopropane-1-carboxylic acid (CID 159556067) is 2-[4-[2-(2,4-dihydroxy-6-methylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]phenyl]cyclopropane-1-carboxylic acid;bis(2-[4-[6-hydroxy-2-(2-hydroxy-4,6-dimethylbenzoyl)-1-benzothiophen-3-yl]phenyl]cyclopropane-1-carboxylic acid);2-[4-[6-hydroxy-2-(2-hydroxy-6-methylbenzoyl)-1-benzothiophen-3-yl]phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-[4-[2-(2,4-dihydroxy-6-methylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]phenyl]cyclopropane-1-carboxylic acid;bis(2-[4-[6-hydroxy-2-(2-hydroxy-4,6-dimethylbenzoyl)-1-benzothiophen-3-yl]phenyl]cyclopropane-1-carboxylic acid);2-[4-[6-hydroxy-2-(2-hydroxy-6-methylbenzoyl)-1-benzothiophen-3-yl]phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-[4-[2-(2,4-dihydroxy-6-methylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]phenyl]cyclopropane-1-carboxylic acid;bis(2-[4-[6-hydroxy-2-(2-hydroxy-4,6-dimethylbenzoyl)-1-benzothiophen-3-yl]phenyl]cyclopropane-1-carboxylic acid);2-[4-[6-hydroxy-2-(2-hydroxy-6-methylbenzoyl)-1-benzothiophen-3-yl]phenyl]cyclopropane-1-carboxylic acid is Cc1cc(C)c(C(=O)c2sc3cc(O)ccc3c2-c2ccc(C3CC3C(=O)O)cc2)c(O)c1.Cc1cc(C)c(C(=O)c2sc3cc(O)ccc3c2-c2ccc(C3CC3C(=O)O)cc2)c(O)c1.Cc1cc(O)cc(O)c1C(=O)c1sc2cc(O)ccc2c1-c1ccc(C2CC2C(=O)O)cc1.Cc1cccc(O)c1C(=O)c1sc2cc(O)ccc2c1-c1ccc(C2CC2C(=O)O)cc1.
What is the InChIKey of 2-[4-[2-(2,4-dihydroxy-6-methylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]phenyl]cyclopropane-1-carboxylic acid;bis(2-[4-[6-hydroxy-2-(2-hydroxy-4,6-dimethylbenzoyl)-1-benzothiophen-3-yl]phenyl]cyclopropane-1-carboxylic acid);2-[4-[6-hydroxy-2-(2-hydroxy-6-methylbenzoyl)-1-benzothiophen-3-yl]phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is MFZVCUPCUKNSFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C27H22O5S.C26H20O6S.C26H20O5S/c2*1-13-9-14(2)23(21(29)10-13)25(30)26-24(18-8-7-17(28)11-22(18)33-26)16-5-3-15(4-6-16)19-12-20(19)27(31)32;1-12-8-16(28)9-20(29)22(12)24(30)25-23(17-7-6-15(27)10-21(17)33-25)14-4-2-13(3-5-14)18-11-19(18)26(31)32;1-13-3-2-4-20(28)22(13)24(29)25-23(17-10-9-16(27)11-21(17)32-25)15-7-5-14(6-8-15)18-12-19(18)26(30)31/h2*3-11,19-20,28-29H,12H2,1-2H3,(H,31,32);2-10,18-19,27-29H,11H2,1H3,(H,31,32);2-11,18-19,27-28H,12H2,1H3,(H,30,31).
What are the key properties of 2-[4-[2-(2,4-dihydroxy-6-methylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]phenyl]cyclopropane-1-carboxylic acid;bis(2-[4-[6-hydroxy-2-(2-hydroxy-4,6-dimethylbenzoyl)-1-benzothiophen-3-yl]phenyl]cyclopropane-1-carboxylic acid);2-[4-[6-hydroxy-2-(2-hydroxy-6-methylbenzoyl)-1-benzothiophen-3-yl]phenyl]cyclopropane-1-carboxylic acid?
2-[4-[2-(2,4-dihydroxy-6-methylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]phenyl]cyclopropane-1-carboxylic acid;bis(2-[4-[6-hydroxy-2-(2-hydroxy-4,6-dimethylbenzoyl)-1-benzothiophen-3-yl]phenyl]cyclopropane-1-carboxylic acid);2-[4-[6-hydroxy-2-(2-hydroxy-6-methylbenzoyl)-1-benzothiophen-3-yl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 1822.08 g/mol, XLogP of 23.15, 20 rotatable bonds, 13 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(2,4-dihydroxy-6-methylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]phenyl]cyclopropane-1-carboxylic acid;bis(2-[4-[6-hydroxy-2-(2-hydroxy-4,6-dimethylbenzoyl)-1-benzothiophen-3-yl]phenyl]cyclopropane-1-carboxylic acid);2-[4-[6-hydroxy-2-(2-hydroxy-6-methylbenzoyl)-1-benzothiophen-3-yl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 159556067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).