4-[(1,3-dimethyl-2-oxoquinolin-6-yl)amino]sulfanyl-3-propan-2-ylbenzonitrile

C21H21N3OS — CID 176970108

IUPAC4-[(1,3-dimethyl-2-oxoquinolin-6-yl)amino]sulfanyl-3-propan-2-ylbenzonitrile
SMILESCc1cc2cc(NSc3ccc(C#N)cc3C(C)C)ccc2n(C)c1=O
InChIInChI=1S/C21H21N3OS/c1-13(2)18-10-15(12-22)5-8-20(18)26-23-17-6-7-19-16(11-17)9-14(3)21(25)24(19)4/h5-11,13,23H,1-4H3
InChIKeyPEBQPJXDVYLKJD-UHFFFAOYSA-N
MW363.49 g/mol
LogP4.96
Rot. Bonds4

About 4-[(1,3-dimethyl-2-oxoquinolin-6-yl)amino]sulfanyl-3-propan-2-ylbenzonitrile

4-[(1,3-dimethyl-2-oxoquinolin-6-yl)amino]sulfanyl-3-propan-2-ylbenzonitrile (PubChem CID 176970108) has the molecular formula C21H21N3OS and a molecular weight of 363.49 g/mol. Its IUPAC name is 4-[(1,3-dimethyl-2-oxoquinolin-6-yl)amino]sulfanyl-3-propan-2-ylbenzonitrile.

Molecular Properties

Compound Name4-[(1,3-dimethyl-2-oxoquinolin-6-yl)amino]sulfanyl-3-propan-2-ylbenzonitrile
PubChem CID176970108
Molecular FormulaC21H21N3OS
Molecular Weight363.49 g/mol
Exact Mass363.14
IUPAC Name4-[(1,3-dimethyl-2-oxoquinolin-6-yl)amino]sulfanyl-3-propan-2-ylbenzonitrile
SMILESCc1cc2cc(NSc3ccc(C#N)cc3C(C)C)ccc2n(C)c1=O
InChIInChI=1S/C21H21N3OS/c1-13(2)18-10-15(12-22)5-8-20(18)26-23-17-6-7-19-16(11-17)9-14(3)21(25)24(19)4/h5-11,13,23H,1-4H3
InChIKeyPEBQPJXDVYLKJD-UHFFFAOYSA-N
XLogP4.96
TPSA57.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.49
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[(1,3-dimethyl-2-oxoquinolin-6-yl)amino]sulfanyl-3-propan-2-ylbenzonitrile with MolForge

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Related Compounds

4-cyano-N-(1,3-dimethyl-2-oxoquinolin-6-yl)benzenesulfonamide
CID 118933132
4-[(8-fluoro-1,3-dimethyl-2-oxoquinolin-6-yl)amino]sulfanyl-3-methoxybenzonitrile
CID 145026852
2-[(1,3-dimethyl-2-oxoquinolin-6-yl)amino]ethene-1,1,2-tricarbonitrile
CID 168608762
4-(4-tert-butyl-3-methylanilino)sulfanyl-3-methylbenzonitrile
CID 143550407
4-cyano-2-methyl-N-(1-methyl-2-oxoquinolin-6-yl)benzenesulfonamide
CID 118918695
2-(1-methyl-2-oxo-6-propan-2-ylquinolin-3-yl)acetonitrile
CID 84629708
(4-cyano-2-propan-2-ylphenyl)boronic acid
CID 156667086
N-(1,3-dimethyl-2-oxoquinolin-6-yl)-4-ethyl-2-methylbenzenesulfinamide;molecular hydrogen
CID 176970197
3-oxo-1-propan-2-yl-2,1-benzoxazole-5-carbonitrile
CID 105454184
(5-cyano-1-methylindol-2-yl)methyl-triphenylphosphanium
CID 21251543
4-[1-(naphthalen-2-ylamino)ethyl]benzonitrile
CID 43680303
2-(1-bromoethyl)-3-methyl-4-oxoquinazoline-6-carbonitrile
CID 59993458

Frequently Asked Questions

What is the IUPAC name of 4-[(1,3-dimethyl-2-oxoquinolin-6-yl)amino]sulfanyl-3-propan-2-ylbenzonitrile?
The IUPAC name of 4-[(1,3-dimethyl-2-oxoquinolin-6-yl)amino]sulfanyl-3-propan-2-ylbenzonitrile (CID 176970108) is 4-[(1,3-dimethyl-2-oxoquinolin-6-yl)amino]sulfanyl-3-propan-2-ylbenzonitrile.
What is the SMILES notation for 4-[(1,3-dimethyl-2-oxoquinolin-6-yl)amino]sulfanyl-3-propan-2-ylbenzonitrile?
The canonical SMILES for 4-[(1,3-dimethyl-2-oxoquinolin-6-yl)amino]sulfanyl-3-propan-2-ylbenzonitrile is Cc1cc2cc(NSc3ccc(C#N)cc3C(C)C)ccc2n(C)c1=O.
What is the InChIKey of 4-[(1,3-dimethyl-2-oxoquinolin-6-yl)amino]sulfanyl-3-propan-2-ylbenzonitrile?
The InChIKey is PEBQPJXDVYLKJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3OS/c1-13(2)18-10-15(12-22)5-8-20(18)26-23-17-6-7-19-16(11-17)9-14(3)21(25)24(19)4/h5-11,13,23H,1-4H3.
What are the key properties of 4-[(1,3-dimethyl-2-oxoquinolin-6-yl)amino]sulfanyl-3-propan-2-ylbenzonitrile?
4-[(1,3-dimethyl-2-oxoquinolin-6-yl)amino]sulfanyl-3-propan-2-ylbenzonitrile has a molecular weight of 363.49 g/mol, XLogP of 4.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,3-dimethyl-2-oxoquinolin-6-yl)amino]sulfanyl-3-propan-2-ylbenzonitrile is sourced from PubChem (CID 176970108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).