3-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-3-oxo-2-phenylpropanenitrile

C16H13NOS2 — CID 81260747

IUPAC3-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-3-oxo-2-phenylpropanenitrile
SMILESN#CC(C(=O)c1cc2c(s1)CCSC2)c1ccccc1
InChIInChI=1S/C16H13NOS2/c17-9-13(11-4-2-1-3-5-11)16(18)15-8-12-10-19-7-6-14(12)20-15/h1-5,8,13H,6-7,10H2
InChIKeyOFJFYAPZIMOXDE-UHFFFAOYSA-N
MW299.42 g/mol
LogP4.03
Rot. Bonds3

About 3-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-3-oxo-2-phenylpropanenitrile

3-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-3-oxo-2-phenylpropanenitrile (PubChem CID 81260747) has the molecular formula C16H13NOS2 and a molecular weight of 299.42 g/mol. Its IUPAC name is 3-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-3-oxo-2-phenylpropanenitrile.

Molecular Properties

Compound Name3-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-3-oxo-2-phenylpropanenitrile
PubChem CID81260747
Molecular FormulaC16H13NOS2
Molecular Weight299.42 g/mol
Exact Mass299.04
IUPAC Name3-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-3-oxo-2-phenylpropanenitrile
SMILESN#CC(C(=O)c1cc2c(s1)CCSC2)c1ccccc1
InChIInChI=1S/C16H13NOS2/c17-9-13(11-4-2-1-3-5-11)16(18)15-8-12-10-19-7-6-14(12)20-15/h1-5,8,13H,6-7,10H2
InChIKeyOFJFYAPZIMOXDE-UHFFFAOYSA-N
XLogP4.03
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.42
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-oxo-2-phenyl-3-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanenitrile
CID 43333780
3-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-oxo-2-phenylpropanenitrile
CID 43333811
2-chloro-1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-2-phenylethanone
CID 81261553
3-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(4-fluorophenyl)-3-oxopropanenitrile
CID 43156947
2-(4-chlorophenyl)-3-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-oxopropanenitrile
CID 43334167
3-oxo-2-pyridin-3-yl-3-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanenitrile
CID 80523478
1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-3-phenylpropan-1-one
CID 114962869
6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonyl chloride
CID 81260755
1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-2-(2-fluorophenyl)ethanone
CID 81261552
2-[bromo(phenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran
CID 81260963
(2,6-difluorophenyl)-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanone
CID 114972937
(2S)-2-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonylamino)propanoic acid
CID 81267842

Frequently Asked Questions

What is the IUPAC name of 3-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-3-oxo-2-phenylpropanenitrile?
The IUPAC name of 3-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-3-oxo-2-phenylpropanenitrile (CID 81260747) is 3-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-3-oxo-2-phenylpropanenitrile.
What is the SMILES notation for 3-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-3-oxo-2-phenylpropanenitrile?
The canonical SMILES for 3-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-3-oxo-2-phenylpropanenitrile is N#CC(C(=O)c1cc2c(s1)CCSC2)c1ccccc1.
What is the InChIKey of 3-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-3-oxo-2-phenylpropanenitrile?
The InChIKey is OFJFYAPZIMOXDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NOS2/c17-9-13(11-4-2-1-3-5-11)16(18)15-8-12-10-19-7-6-14(12)20-15/h1-5,8,13H,6-7,10H2.
What are the key properties of 3-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-3-oxo-2-phenylpropanenitrile?
3-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-3-oxo-2-phenylpropanenitrile has a molecular weight of 299.42 g/mol, XLogP of 4.03, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-3-oxo-2-phenylpropanenitrile is sourced from PubChem (CID 81260747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).