(E)-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)but-2-enoic acid

C11H13NO2S — CID 62344122

IUPAC(E)-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)but-2-enoic acid
SMILESO=C(O)/C=C/CN1CCc2sccc2C1
InChIInChI=1S/C11H13NO2S/c13-11(14)2-1-5-12-6-3-10-9(8-12)4-7-15-10/h1-2,4,7H,3,5-6,8H2,(H,13,14)/b2-1+
InChIKeyYLPZKSNFDRCIRM-OWOJBTEDSA-N
MW223.30 g/mol
LogP1.75
Rot. Bonds3

About (E)-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)but-2-enoic acid

(E)-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)but-2-enoic acid (PubChem CID 62344122) has the molecular formula C11H13NO2S and a molecular weight of 223.30 g/mol. Its IUPAC name is (E)-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)but-2-enoic acid
PubChem CID62344122
Molecular FormulaC11H13NO2S
Molecular Weight223.30 g/mol
Exact Mass223.07
IUPAC Name(E)-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)but-2-enoic acid
SMILESO=C(O)/C=C/CN1CCc2sccc2C1
InChIInChI=1S/C11H13NO2S/c13-11(14)2-1-5-12-6-3-10-9(8-12)4-7-15-10/h1-2,4,7H,3,5-6,8H2,(H,13,14)/b2-1+
InChIKeyYLPZKSNFDRCIRM-OWOJBTEDSA-N
XLogP1.75
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.30
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-enoic acid
CID 76940722
3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2,2-dimethylpropanoic acid
CID 62272475
methyl 4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-ethylbut-2-enoate
CID 77102405
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-phenylpropan-2-one
CID 62023515
5-(2-chloroprop-2-enyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine
CID 130636672
3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylpropanoic acid
CID 63069623
N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]acetamide
CID 47139831
2-amino-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]acetamide;dihydrochloride
CID 119862338
N-(benzylcarbamoyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetamide
CID 18137945
3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-methyl-1-phenylpropan-1-one
CID 62614127
2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-N-[(1S)-2-methyl-1-phenylpropyl]acetamide
CID 41367420
1-(4-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone
CID 62023511

Frequently Asked Questions

What is the IUPAC name of (E)-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)but-2-enoic acid?
The IUPAC name of (E)-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)but-2-enoic acid (CID 62344122) is (E)-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)but-2-enoic acid.
What is the SMILES notation for (E)-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)but-2-enoic acid?
The canonical SMILES for (E)-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)but-2-enoic acid is O=C(O)/C=C/CN1CCc2sccc2C1.
What is the InChIKey of (E)-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)but-2-enoic acid?
The InChIKey is YLPZKSNFDRCIRM-OWOJBTEDSA-N. The full InChI is InChI=1S/C11H13NO2S/c13-11(14)2-1-5-12-6-3-10-9(8-12)4-7-15-10/h1-2,4,7H,3,5-6,8H2,(H,13,14)/b2-1+.
What are the key properties of (E)-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)but-2-enoic acid?
(E)-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)but-2-enoic acid has a molecular weight of 223.30 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)but-2-enoic acid is sourced from PubChem (CID 62344122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).