2-(1-hydroxycyclohexyl)-2-(5-methoxy-1-benzothiophen-3-yl)acetic acid

C17H20O4S — CID 68855414

IUPAC2-(1-hydroxycyclohexyl)-2-(5-methoxy-1-benzothiophen-3-yl)acetic acid
SMILESCOc1ccc2scc(C(C(=O)O)C3(O)CCCCC3)c2c1
InChIInChI=1S/C17H20O4S/c1-21-11-5-6-14-12(9-11)13(10-22-14)15(16(18)19)17(20)7-3-2-4-8-17/h5-6,9-10,15,20H,2-4,7-8H2,1H3,(H,18,19)
InChIKeyZBZHOQDJRSQCQS-UHFFFAOYSA-N
MW320.41 g/mol
LogP3.77
Rot. Bonds4

About 2-(1-hydroxycyclohexyl)-2-(5-methoxy-1-benzothiophen-3-yl)acetic acid

2-(1-hydroxycyclohexyl)-2-(5-methoxy-1-benzothiophen-3-yl)acetic acid (PubChem CID 68855414) has the molecular formula C17H20O4S and a molecular weight of 320.41 g/mol. Its IUPAC name is 2-(1-hydroxycyclohexyl)-2-(5-methoxy-1-benzothiophen-3-yl)acetic acid.

Molecular Properties

Compound Name2-(1-hydroxycyclohexyl)-2-(5-methoxy-1-benzothiophen-3-yl)acetic acid
PubChem CID68855414
Molecular FormulaC17H20O4S
Molecular Weight320.41 g/mol
Exact Mass320.11
IUPAC Name2-(1-hydroxycyclohexyl)-2-(5-methoxy-1-benzothiophen-3-yl)acetic acid
SMILESCOc1ccc2scc(C(C(=O)O)C3(O)CCCCC3)c2c1
InChIInChI=1S/C17H20O4S/c1-21-11-5-6-14-12(9-11)13(10-22-14)15(16(18)19)17(20)7-3-2-4-8-17/h5-6,9-10,15,20H,2-4,7-8H2,1H3,(H,18,19)
InChIKeyZBZHOQDJRSQCQS-UHFFFAOYSA-N
XLogP3.77
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1-hydroxycyclohexyl)-2-(5-methoxy-1-benzothiophen-3-yl)acetic acid?
The IUPAC name of 2-(1-hydroxycyclohexyl)-2-(5-methoxy-1-benzothiophen-3-yl)acetic acid (CID 68855414) is 2-(1-hydroxycyclohexyl)-2-(5-methoxy-1-benzothiophen-3-yl)acetic acid.
What is the SMILES notation for 2-(1-hydroxycyclohexyl)-2-(5-methoxy-1-benzothiophen-3-yl)acetic acid?
The canonical SMILES for 2-(1-hydroxycyclohexyl)-2-(5-methoxy-1-benzothiophen-3-yl)acetic acid is COc1ccc2scc(C(C(=O)O)C3(O)CCCCC3)c2c1.
What is the InChIKey of 2-(1-hydroxycyclohexyl)-2-(5-methoxy-1-benzothiophen-3-yl)acetic acid?
The InChIKey is ZBZHOQDJRSQCQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O4S/c1-21-11-5-6-14-12(9-11)13(10-22-14)15(16(18)19)17(20)7-3-2-4-8-17/h5-6,9-10,15,20H,2-4,7-8H2,1H3,(H,18,19).
What are the key properties of 2-(1-hydroxycyclohexyl)-2-(5-methoxy-1-benzothiophen-3-yl)acetic acid?
2-(1-hydroxycyclohexyl)-2-(5-methoxy-1-benzothiophen-3-yl)acetic acid has a molecular weight of 320.41 g/mol, XLogP of 3.77, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxycyclohexyl)-2-(5-methoxy-1-benzothiophen-3-yl)acetic acid is sourced from PubChem (CID 68855414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).