(E)-2-cyano-3-(6-propan-2-yl-1-benzothiophen-2-yl)prop-2-enoic acid

C15H13NO2S — CID 153392966

IUPAC(E)-2-cyano-3-(6-propan-2-yl-1-benzothiophen-2-yl)prop-2-enoic acid
SMILESCC(C)c1ccc2cc(/C=C(\C#N)C(=O)O)sc2c1
InChIInChI=1S/C15H13NO2S/c1-9(2)10-3-4-11-5-13(19-14(11)7-10)6-12(8-16)15(17)18/h3-7,9H,1-2H3,(H,17,18)/b12-6+
InChIKeyJURMONSAUIAGDG-WUXMJOGZSA-N
MW271.34 g/mol
LogP4.02
Rot. Bonds3

About (E)-2-cyano-3-(6-propan-2-yl-1-benzothiophen-2-yl)prop-2-enoic acid

(E)-2-cyano-3-(6-propan-2-yl-1-benzothiophen-2-yl)prop-2-enoic acid (PubChem CID 153392966) has the molecular formula C15H13NO2S and a molecular weight of 271.34 g/mol. Its IUPAC name is (E)-2-cyano-3-(6-propan-2-yl-1-benzothiophen-2-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-cyano-3-(6-propan-2-yl-1-benzothiophen-2-yl)prop-2-enoic acid
PubChem CID153392966
Molecular FormulaC15H13NO2S
Molecular Weight271.34 g/mol
Exact Mass271.07
IUPAC Name(E)-2-cyano-3-(6-propan-2-yl-1-benzothiophen-2-yl)prop-2-enoic acid
SMILESCC(C)c1ccc2cc(/C=C(\C#N)C(=O)O)sc2c1
InChIInChI=1S/C15H13NO2S/c1-9(2)10-3-4-11-5-13(19-14(11)7-10)6-12(8-16)15(17)18/h3-7,9H,1-2H3,(H,17,18)/b12-6+
InChIKeyJURMONSAUIAGDG-WUXMJOGZSA-N
XLogP4.02
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-(6-propan-2-yl-1-benzothiophen-2-yl)prop-2-enoic acid?
The IUPAC name of (E)-2-cyano-3-(6-propan-2-yl-1-benzothiophen-2-yl)prop-2-enoic acid (CID 153392966) is (E)-2-cyano-3-(6-propan-2-yl-1-benzothiophen-2-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-2-cyano-3-(6-propan-2-yl-1-benzothiophen-2-yl)prop-2-enoic acid?
The canonical SMILES for (E)-2-cyano-3-(6-propan-2-yl-1-benzothiophen-2-yl)prop-2-enoic acid is CC(C)c1ccc2cc(/C=C(\C#N)C(=O)O)sc2c1.
What is the InChIKey of (E)-2-cyano-3-(6-propan-2-yl-1-benzothiophen-2-yl)prop-2-enoic acid?
The InChIKey is JURMONSAUIAGDG-WUXMJOGZSA-N. The full InChI is InChI=1S/C15H13NO2S/c1-9(2)10-3-4-11-5-13(19-14(11)7-10)6-12(8-16)15(17)18/h3-7,9H,1-2H3,(H,17,18)/b12-6+.
What are the key properties of (E)-2-cyano-3-(6-propan-2-yl-1-benzothiophen-2-yl)prop-2-enoic acid?
(E)-2-cyano-3-(6-propan-2-yl-1-benzothiophen-2-yl)prop-2-enoic acid has a molecular weight of 271.34 g/mol, XLogP of 4.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-(6-propan-2-yl-1-benzothiophen-2-yl)prop-2-enoic acid is sourced from PubChem (CID 153392966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).