1-[(2-cyano-3-pyridinyl)methylsulfanyl]-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile

C17H14N4OS — CID 57396258

IUPAC1-[(2-cyano-3-pyridinyl)methylsulfanyl]-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile
SMILESN#Cc1ncccc1CSc1[nH]c(=O)c(C#N)c2c1CCCC2
InChIInChI=1S/C17H14N4OS/c18-8-14-12-5-1-2-6-13(12)17(21-16(14)22)23-10-11-4-3-7-20-15(11)9-19/h3-4,7H,1-2,5-6,10H2,(H,21,22)
InChIKeyMQKLCGOIUHJKLU-UHFFFAOYSA-N
MW322.39 g/mol
LogP2.68
Rot. Bonds3

About 1-[(2-cyano-3-pyridinyl)methylsulfanyl]-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile

1-[(2-cyano-3-pyridinyl)methylsulfanyl]-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile (PubChem CID 57396258) has the molecular formula C17H14N4OS and a molecular weight of 322.39 g/mol. Its IUPAC name is 1-[(2-cyano-3-pyridinyl)methylsulfanyl]-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile.

Molecular Properties

Compound Name1-[(2-cyano-3-pyridinyl)methylsulfanyl]-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile
PubChem CID57396258
Molecular FormulaC17H14N4OS
Molecular Weight322.39 g/mol
Exact Mass322.09
IUPAC Name1-[(2-cyano-3-pyridinyl)methylsulfanyl]-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile
SMILESN#Cc1ncccc1CSc1[nH]c(=O)c(C#N)c2c1CCCC2
InChIInChI=1S/C17H14N4OS/c18-8-14-12-5-1-2-6-13(12)17(21-16(14)22)23-10-11-4-3-7-20-15(11)9-19/h3-4,7H,1-2,5-6,10H2,(H,21,22)
InChIKeyMQKLCGOIUHJKLU-UHFFFAOYSA-N
XLogP2.68
TPSA93.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-cyano-3-pyridinyl)methylsulfanyl]-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile?
The IUPAC name of 1-[(2-cyano-3-pyridinyl)methylsulfanyl]-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile (CID 57396258) is 1-[(2-cyano-3-pyridinyl)methylsulfanyl]-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile.
What is the SMILES notation for 1-[(2-cyano-3-pyridinyl)methylsulfanyl]-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile?
The canonical SMILES for 1-[(2-cyano-3-pyridinyl)methylsulfanyl]-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile is N#Cc1ncccc1CSc1[nH]c(=O)c(C#N)c2c1CCCC2.
What is the InChIKey of 1-[(2-cyano-3-pyridinyl)methylsulfanyl]-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile?
The InChIKey is MQKLCGOIUHJKLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4OS/c18-8-14-12-5-1-2-6-13(12)17(21-16(14)22)23-10-11-4-3-7-20-15(11)9-19/h3-4,7H,1-2,5-6,10H2,(H,21,22).
What are the key properties of 1-[(2-cyano-3-pyridinyl)methylsulfanyl]-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile?
1-[(2-cyano-3-pyridinyl)methylsulfanyl]-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile has a molecular weight of 322.39 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-cyano-3-pyridinyl)methylsulfanyl]-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile is sourced from PubChem (CID 57396258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).