(4S)-2-methyl-5-oxo-4-[5-(2-phenylethynyl)thiophen-2-yl]-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile

C23H18N2OS — CID 7177501

IUPAC(4S)-2-methyl-5-oxo-4-[5-(2-phenylethynyl)thiophen-2-yl]-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile
SMILESCC1=NC2=C(C(=O)CCC2)[C@@H](c2ccc(C#Cc3ccccc3)s2)C1C#N
InChIInChI=1S/C23H18N2OS/c1-15-18(14-24)22(23-19(25-15)8-5-9-20(23)26)21-13-12-17(27-21)11-10-16-6-3-2-4-7-16/h2-4,6-7,12-13,18,22H,5,8-9H2,1H3/t18?,22-/m1/s1
InChIKeySNYWIYQXWFQWSJ-LMNIDFBRSA-N
MW370.48 g/mol
LogP4.85
Rot. Bonds1

About (4S)-2-methyl-5-oxo-4-[5-(2-phenylethynyl)thiophen-2-yl]-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile

(4S)-2-methyl-5-oxo-4-[5-(2-phenylethynyl)thiophen-2-yl]-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile (PubChem CID 7177501) has the molecular formula C23H18N2OS and a molecular weight of 370.48 g/mol. Its IUPAC name is (4S)-2-methyl-5-oxo-4-[5-(2-phenylethynyl)thiophen-2-yl]-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile.

Molecular Properties

Compound Name(4S)-2-methyl-5-oxo-4-[5-(2-phenylethynyl)thiophen-2-yl]-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile
PubChem CID7177501
Molecular FormulaC23H18N2OS
Molecular Weight370.48 g/mol
Exact Mass370.11
IUPAC Name(4S)-2-methyl-5-oxo-4-[5-(2-phenylethynyl)thiophen-2-yl]-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile
SMILESCC1=NC2=C(C(=O)CCC2)[C@@H](c2ccc(C#Cc3ccccc3)s2)C1C#N
InChIInChI=1S/C23H18N2OS/c1-15-18(14-24)22(23-19(25-15)8-5-9-20(23)26)21-13-12-17(27-21)11-10-16-6-3-2-4-7-16/h2-4,6-7,12-13,18,22H,5,8-9H2,1H3/t18?,22-/m1/s1
InChIKeySNYWIYQXWFQWSJ-LMNIDFBRSA-N
XLogP4.85
TPSA53.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.48
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-2-methyl-5-oxo-4-[5-(2-phenylethynyl)thiophen-2-yl]-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile?
The IUPAC name of (4S)-2-methyl-5-oxo-4-[5-(2-phenylethynyl)thiophen-2-yl]-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile (CID 7177501) is (4S)-2-methyl-5-oxo-4-[5-(2-phenylethynyl)thiophen-2-yl]-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile.
What is the SMILES notation for (4S)-2-methyl-5-oxo-4-[5-(2-phenylethynyl)thiophen-2-yl]-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile?
The canonical SMILES for (4S)-2-methyl-5-oxo-4-[5-(2-phenylethynyl)thiophen-2-yl]-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile is CC1=NC2=C(C(=O)CCC2)[C@@H](c2ccc(C#Cc3ccccc3)s2)C1C#N.
What is the InChIKey of (4S)-2-methyl-5-oxo-4-[5-(2-phenylethynyl)thiophen-2-yl]-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile?
The InChIKey is SNYWIYQXWFQWSJ-LMNIDFBRSA-N. The full InChI is InChI=1S/C23H18N2OS/c1-15-18(14-24)22(23-19(25-15)8-5-9-20(23)26)21-13-12-17(27-21)11-10-16-6-3-2-4-7-16/h2-4,6-7,12-13,18,22H,5,8-9H2,1H3/t18?,22-/m1/s1.
What are the key properties of (4S)-2-methyl-5-oxo-4-[5-(2-phenylethynyl)thiophen-2-yl]-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile?
(4S)-2-methyl-5-oxo-4-[5-(2-phenylethynyl)thiophen-2-yl]-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile has a molecular weight of 370.48 g/mol, XLogP of 4.85, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-methyl-5-oxo-4-[5-(2-phenylethynyl)thiophen-2-yl]-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile is sourced from PubChem (CID 7177501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).