6-[(2-chlorophenyl)methylsulfanyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyridine-5-carbonitrile

C17H13ClN2OS2 — CID 2909923

IUPAC6-[(2-chlorophenyl)methylsulfanyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyridine-5-carbonitrile
SMILESN#CC1=C(SCc2ccccc2Cl)NC(=O)CC1c1cccs1
InChIInChI=1S/C17H13ClN2OS2/c18-14-5-2-1-4-11(14)10-23-17-13(9-19)12(8-16(21)20-17)15-6-3-7-22-15/h1-7,12H,8,10H2,(H,20,21)
InChIKeyOSRULJZCMUXOTP-UHFFFAOYSA-N
MW360.89 g/mol
LogP4.67
Rot. Bonds4

About 6-[(2-chlorophenyl)methylsulfanyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyridine-5-carbonitrile

6-[(2-chlorophenyl)methylsulfanyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyridine-5-carbonitrile (PubChem CID 2909923) has the molecular formula C17H13ClN2OS2 and a molecular weight of 360.89 g/mol. Its IUPAC name is 6-[(2-chlorophenyl)methylsulfanyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyridine-5-carbonitrile.

Molecular Properties

Compound Name6-[(2-chlorophenyl)methylsulfanyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyridine-5-carbonitrile
PubChem CID2909923
Molecular FormulaC17H13ClN2OS2
Molecular Weight360.89 g/mol
Exact Mass360.02
IUPAC Name6-[(2-chlorophenyl)methylsulfanyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyridine-5-carbonitrile
SMILESN#CC1=C(SCc2ccccc2Cl)NC(=O)CC1c1cccs1
InChIInChI=1S/C17H13ClN2OS2/c18-14-5-2-1-4-11(14)10-23-17-13(9-19)12(8-16(21)20-17)15-6-3-7-22-15/h1-7,12H,8,10H2,(H,20,21)
InChIKeyOSRULJZCMUXOTP-UHFFFAOYSA-N
XLogP4.67
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.89
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[(2-chlorophenyl)methylsulfanyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyridine-5-carbonitrile?
The IUPAC name of 6-[(2-chlorophenyl)methylsulfanyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyridine-5-carbonitrile (CID 2909923) is 6-[(2-chlorophenyl)methylsulfanyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyridine-5-carbonitrile.
What is the SMILES notation for 6-[(2-chlorophenyl)methylsulfanyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyridine-5-carbonitrile?
The canonical SMILES for 6-[(2-chlorophenyl)methylsulfanyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyridine-5-carbonitrile is N#CC1=C(SCc2ccccc2Cl)NC(=O)CC1c1cccs1.
What is the InChIKey of 6-[(2-chlorophenyl)methylsulfanyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyridine-5-carbonitrile?
The InChIKey is OSRULJZCMUXOTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN2OS2/c18-14-5-2-1-4-11(14)10-23-17-13(9-19)12(8-16(21)20-17)15-6-3-7-22-15/h1-7,12H,8,10H2,(H,20,21).
What are the key properties of 6-[(2-chlorophenyl)methylsulfanyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyridine-5-carbonitrile?
6-[(2-chlorophenyl)methylsulfanyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyridine-5-carbonitrile has a molecular weight of 360.89 g/mol, XLogP of 4.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-chlorophenyl)methylsulfanyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyridine-5-carbonitrile is sourced from PubChem (CID 2909923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).