2-[4-[6-hydroxy-2-(4-methylbenzoyl)-1-benzothiophen-3-yl]phenyl]cyclopropane-1-carboxylic acid

C26H20O4S — CID 157316029

IUPAC2-[4-[6-hydroxy-2-(4-methylbenzoyl)-1-benzothiophen-3-yl]phenyl]cyclopropane-1-carboxylic acid
SMILESCc1ccc(C(=O)c2sc3cc(O)ccc3c2-c2ccc(C3CC3C(=O)O)cc2)cc1
InChIInChI=1S/C26H20O4S/c1-14-2-4-17(5-3-14)24(28)25-23(19-11-10-18(27)12-22(19)31-25)16-8-6-15(7-9-16)20-13-21(20)26(29)30/h2-12,20-21,27H,13H2,1H3,(H,29,30)
InChIKeyFEFSOBDVSGTHKW-UHFFFAOYSA-N
MW428.51 g/mol
LogP6.00
Rot. Bonds5

About 2-[4-[6-hydroxy-2-(4-methylbenzoyl)-1-benzothiophen-3-yl]phenyl]cyclopropane-1-carboxylic acid

2-[4-[6-hydroxy-2-(4-methylbenzoyl)-1-benzothiophen-3-yl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 157316029) has the molecular formula C26H20O4S and a molecular weight of 428.51 g/mol. Its IUPAC name is 2-[4-[6-hydroxy-2-(4-methylbenzoyl)-1-benzothiophen-3-yl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-[4-[6-hydroxy-2-(4-methylbenzoyl)-1-benzothiophen-3-yl]phenyl]cyclopropane-1-carboxylic acid
PubChem CID157316029
Molecular FormulaC26H20O4S
Molecular Weight428.51 g/mol
Exact Mass428.11
IUPAC Name2-[4-[6-hydroxy-2-(4-methylbenzoyl)-1-benzothiophen-3-yl]phenyl]cyclopropane-1-carboxylic acid
SMILESCc1ccc(C(=O)c2sc3cc(O)ccc3c2-c2ccc(C3CC3C(=O)O)cc2)cc1
InChIInChI=1S/C26H20O4S/c1-14-2-4-17(5-3-14)24(28)25-23(19-11-10-18(27)12-22(19)31-25)16-8-6-15(7-9-16)20-13-21(20)26(29)30/h2-12,20-21,27H,13H2,1H3,(H,29,30)
InChIKeyFEFSOBDVSGTHKW-UHFFFAOYSA-N
XLogP6.00
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.51
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-hydroxy-2-(4-methylbenzoyl)-1-benzothiophen-3-yl]phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2-[4-[6-hydroxy-2-(4-methylbenzoyl)-1-benzothiophen-3-yl]phenyl]cyclopropane-1-carboxylic acid (CID 157316029) is 2-[4-[6-hydroxy-2-(4-methylbenzoyl)-1-benzothiophen-3-yl]phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-[4-[6-hydroxy-2-(4-methylbenzoyl)-1-benzothiophen-3-yl]phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-[4-[6-hydroxy-2-(4-methylbenzoyl)-1-benzothiophen-3-yl]phenyl]cyclopropane-1-carboxylic acid is Cc1ccc(C(=O)c2sc3cc(O)ccc3c2-c2ccc(C3CC3C(=O)O)cc2)cc1.
What is the InChIKey of 2-[4-[6-hydroxy-2-(4-methylbenzoyl)-1-benzothiophen-3-yl]phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is FEFSOBDVSGTHKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20O4S/c1-14-2-4-17(5-3-14)24(28)25-23(19-11-10-18(27)12-22(19)31-25)16-8-6-15(7-9-16)20-13-21(20)26(29)30/h2-12,20-21,27H,13H2,1H3,(H,29,30).
What are the key properties of 2-[4-[6-hydroxy-2-(4-methylbenzoyl)-1-benzothiophen-3-yl]phenyl]cyclopropane-1-carboxylic acid?
2-[4-[6-hydroxy-2-(4-methylbenzoyl)-1-benzothiophen-3-yl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 428.51 g/mol, XLogP of 6.00, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-hydroxy-2-(4-methylbenzoyl)-1-benzothiophen-3-yl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 157316029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).