1-(4-cyclopropyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)butane-1,3-dione

C14H17NO2S — CID 54876687

IUPAC1-(4-cyclopropyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)butane-1,3-dione
SMILESCC(=O)CC(=O)N1CCc2sccc2C1C1CC1
InChIInChI=1S/C14H17NO2S/c1-9(16)8-13(17)15-6-4-12-11(5-7-18-12)14(15)10-2-3-10/h5,7,10,14H,2-4,6,8H2,1H3
InChIKeyDBBPBYSEIDOTSJ-UHFFFAOYSA-N
MW263.36 g/mol
LogP2.56
Rot. Bonds3

About 1-(4-cyclopropyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)butane-1,3-dione

1-(4-cyclopropyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)butane-1,3-dione (PubChem CID 54876687) has the molecular formula C14H17NO2S and a molecular weight of 263.36 g/mol. Its IUPAC name is 1-(4-cyclopropyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)butane-1,3-dione.

Molecular Properties

Compound Name1-(4-cyclopropyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)butane-1,3-dione
PubChem CID54876687
Molecular FormulaC14H17NO2S
Molecular Weight263.36 g/mol
Exact Mass263.10
IUPAC Name1-(4-cyclopropyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)butane-1,3-dione
SMILESCC(=O)CC(=O)N1CCc2sccc2C1C1CC1
InChIInChI=1S/C14H17NO2S/c1-9(16)8-13(17)15-6-4-12-11(5-7-18-12)14(15)10-2-3-10/h5,7,10,14H,2-4,6,8H2,1H3
InChIKeyDBBPBYSEIDOTSJ-UHFFFAOYSA-N
XLogP2.56
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 1-(4-cyclopropyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)butane-1,3-dione with MolForge

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Related Compounds

4-(4-cyclopropyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2,2-dimethyl-4-oxobutanoic acid
CID 65302368
(1-aminocyclopropyl)-(4-cyclopropyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone
CID 65465100
(4-cyclopropyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-piperidin-4-ylmethanone
CID 60938600
(4-cyclopropyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-(2-fluorophenyl)methanone
CID 60676493
4-amino-5-(4-cyclopropyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-5-oxopentanoic acid
CID 64889497
(2-amino-1,3-thiazol-4-yl)-(4-cyclopropyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone
CID 62788767
(5-bromo-2-pyridinyl)-(4-cyclopropyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone
CID 62952883
(3-amino-2-pyridinyl)-(4-cyclopropyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone
CID 104741566
(4-cyclohexyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-(4-methoxyphenyl)methanone
CID 101064485
(4-cyclopropyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-(3-fluoro-4-pyridinyl)methanone
CID 115646256
(2-bromo-4-pyridinyl)-(4-cyclopropyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone
CID 103754003
[1-(2-chlorophenyl)sulfanylpiperidin-4-yl]-(4-cyclopropyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone
CID 177183341

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyclopropyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)butane-1,3-dione?
The IUPAC name of 1-(4-cyclopropyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)butane-1,3-dione (CID 54876687) is 1-(4-cyclopropyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)butane-1,3-dione.
What is the SMILES notation for 1-(4-cyclopropyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)butane-1,3-dione?
The canonical SMILES for 1-(4-cyclopropyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)butane-1,3-dione is CC(=O)CC(=O)N1CCc2sccc2C1C1CC1.
What is the InChIKey of 1-(4-cyclopropyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)butane-1,3-dione?
The InChIKey is DBBPBYSEIDOTSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2S/c1-9(16)8-13(17)15-6-4-12-11(5-7-18-12)14(15)10-2-3-10/h5,7,10,14H,2-4,6,8H2,1H3.
What are the key properties of 1-(4-cyclopropyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)butane-1,3-dione?
1-(4-cyclopropyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)butane-1,3-dione has a molecular weight of 263.36 g/mol, XLogP of 2.56, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyclopropyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)butane-1,3-dione is sourced from PubChem (CID 54876687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).