3-(1-benzothiophen-3-yl)prop-2-enoic acid

C11H8O2S — CID 53427004

IUPAC3-(1-benzothiophen-3-yl)prop-2-enoic acid
SMILESO=C(O)C=Cc1csc2ccccc12
InChIInChI=1S/C11H8O2S/c12-11(13)6-5-8-7-14-10-4-2-1-3-9(8)10/h1-7H,(H,12,13)
InChIKeyOCCNZXOFXUAHOB-UHFFFAOYSA-N
MW204.25 g/mol
LogP3.00
Rot. Bonds2

About 3-(1-benzothiophen-3-yl)prop-2-enoic acid

3-(1-benzothiophen-3-yl)prop-2-enoic acid (PubChem CID 53427004) has the molecular formula C11H8O2S and a molecular weight of 204.25 g/mol. Its IUPAC name is 3-(1-benzothiophen-3-yl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(1-benzothiophen-3-yl)prop-2-enoic acid
PubChem CID53427004
Molecular FormulaC11H8O2S
Molecular Weight204.25 g/mol
Exact Mass204.02
IUPAC Name3-(1-benzothiophen-3-yl)prop-2-enoic acid
SMILESO=C(O)C=Cc1csc2ccccc12
InChIInChI=1S/C11H8O2S/c12-11(13)6-5-8-7-14-10-4-2-1-3-9(8)10/h1-7H,(H,12,13)
InChIKeyOCCNZXOFXUAHOB-UHFFFAOYSA-N
XLogP3.00
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.25
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1-benzothiophen-3-yl)prop-2-enoic acid?
The IUPAC name of 3-(1-benzothiophen-3-yl)prop-2-enoic acid (CID 53427004) is 3-(1-benzothiophen-3-yl)prop-2-enoic acid.
What is the SMILES notation for 3-(1-benzothiophen-3-yl)prop-2-enoic acid?
The canonical SMILES for 3-(1-benzothiophen-3-yl)prop-2-enoic acid is O=C(O)C=Cc1csc2ccccc12.
What is the InChIKey of 3-(1-benzothiophen-3-yl)prop-2-enoic acid?
The InChIKey is OCCNZXOFXUAHOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8O2S/c12-11(13)6-5-8-7-14-10-4-2-1-3-9(8)10/h1-7H,(H,12,13).
What are the key properties of 3-(1-benzothiophen-3-yl)prop-2-enoic acid?
3-(1-benzothiophen-3-yl)prop-2-enoic acid has a molecular weight of 204.25 g/mol, XLogP of 3.00, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzothiophen-3-yl)prop-2-enoic acid is sourced from PubChem (CID 53427004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).